mp-2319: P2Os (orthorhombic, Pnnm, 58)

material

P₂Os

ID:

mp-2319

DOI:

10.17188/1199311

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Osmium(VI) phosphide Osmium phosphide (1/2)

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering Unknown
Formation Energy / Atom -0.528 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 9.33 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.815 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin Pnnm [58]
Hall -P 2 2n
Point Group mmm
Crystal System orthorhombic

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
CsI (mp-614603)	<1 0 0>	<0 1 1>	0.009	185.0
Cu (mp-30)	<1 1 1>	<0 0 1>	0.011	45.3
Ga₂O₃ (mp-886)	<1 0 0>	<0 0 1>	0.020	90.7
Au (mp-81)	<1 1 1>	<0 0 1>	0.023	30.2
CaF₂ (mp-2741)	<1 1 1>	<0 0 1>	0.029	105.8
Te₂Mo (mp-602)	<0 0 1>	<0 0 1>	0.032	196.5
KP(HO₂)₂ (mp-23959)	<0 0 1>	<0 1 0>	0.035	227.5
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	0.038	136.0
BaF₂ (mp-1029)	<1 0 0>	<0 1 0>	0.039	157.5
CdTe (mp-406)	<1 0 0>	<0 1 0>	0.049	87.5
InSb (mp-20012)	<1 0 0>	<0 1 0>	0.060	87.5
ZnO (mp-2133)	<0 0 1>	<0 0 1>	0.066	120.9
C (mp-48)	<1 0 0>	<0 1 1>	0.071	115.6
GaSe (mp-1943)	<1 1 1>	<1 0 1>	0.074	237.8
MgF₂ (mp-1249)	<0 0 1>	<0 1 0>	0.079	87.5
GaP (mp-2490)	<1 1 1>	<0 0 1>	0.079	105.8
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.082	45.3
NdGaO₃ (mp-3196)	<1 1 0>	<0 1 1>	0.087	185.0
MgF₂ (mp-1249)	<1 1 0>	<1 0 1>	0.088	101.9
KTaO₃ (mp-3614)	<1 1 1>	<0 0 1>	0.088	362.8
Ag (mp-124)	<1 1 1>	<0 0 1>	0.096	30.2
MoSe₂ (mp-1634)	<1 0 0>	<1 0 1>	0.097	101.9
SrTiO₃ (mp-4651)	<1 1 0>	<0 1 1>	0.106	185.0
Au (mp-81)	<1 0 0>	<1 1 0>	0.122	35.1
KP(HO₂)₂ (mp-23959)	<0 1 0>	<0 1 0>	0.126	227.5
AlN (mp-661)	<1 0 0>	<0 1 0>	0.135	140.0
GaSe (mp-1943)	<1 0 0>	<1 0 0>	0.149	273.9
C (mp-66)	<1 1 0>	<0 0 1>	0.163	90.7
TeO₂ (mp-2125)	<1 1 0>	<0 1 0>	0.175	297.5
Te₂W (mp-22693)	<0 1 0>	<1 1 1>	0.186	267.5
Al (mp-134)	<1 1 1>	<0 0 1>	0.187	362.8
LiGaO₂ (mp-5854)	<0 0 1>	<0 0 1>	0.198	166.3
TiO₂ (mp-2657)	<0 0 1>	<0 1 0>	0.200	87.5
Ge(Bi₃O₅)₄ (mp-23352)	<1 1 0>	<0 0 1>	0.206	151.2
TeO₂ (mp-2125)	<0 0 1>	<0 0 1>	0.208	226.7
PbSe (mp-2201)	<1 1 1>	<0 0 1>	0.210	136.0
SiO₂ (mp-6930)	<1 1 0>	<0 0 1>	0.214	287.2
Bi₂Se₃ (mp-541837)	<0 0 1>	<1 1 0>	0.218	245.7
InP (mp-20351)	<1 0 0>	<0 1 0>	0.218	35.0
NdGaO₃ (mp-3196)	<0 1 0>	<0 0 1>	0.223	211.6
SiC (mp-11714)	<1 1 1>	<1 0 1>	0.233	271.8
SiC (mp-8062)	<1 1 1>	<0 0 1>	0.245	196.5
Ni (mp-23)	<1 1 1>	<0 1 1>	0.247	254.4
BaTiO₃ (mp-5986)	<1 1 1>	<1 0 1>	0.250	203.9
ZrO₂ (mp-2858)	<0 1 0>	<0 0 1>	0.258	166.3
GaSe (mp-1943)	<1 1 0>	<1 0 1>	0.262	237.8
Ag (mp-124)	<1 0 0>	<1 1 0>	0.286	35.1
GaSb (mp-1156)	<1 1 1>	<0 0 1>	0.293	136.0
ZnO (mp-2133)	<1 1 0>	<1 1 1>	0.294	152.9
TePb (mp-19717)	<1 0 0>	<0 1 0>	0.318	87.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
414	129	131	0	0	0
129	538	48	0	0	0
131	48	346	0	0	0
0	0	0	106	0	0
0	0	0	0	198	0
0	0	0	0	0	180

Compliance Tensor Sij (10^-12Pa^-1)
2.9	-0.6	-1	0	0	0
-0.6	2	0	0	0	0
-1	0	3.3	0	0	0
0	0	0	9.4	0	0
0	0	0	0	5.1	0
0	0	0	0	0	5.5

Shear Modulus G_V 163 GPa	Bulk Modulus K_V 213 GPa
Shear Modulus G_R 150 GPa	Bulk Modulus K_R 206 GPa
Shear Modulus G_VRH 157 GPa	Bulk Modulus K_VRH 209 GPa
Elastic Anisotropy 0.44	Poisson's Ratio 0.20

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
As₂Os (mp-2455)	0.1318	0.000	2
FeAs₂ (mp-2008)	0.2024	0.000	2
CrSb₂ (mp-22498)	0.1310	0.092	2
FeP₂ (mp-20027)	0.1975	0.000	2
P₂Ru (mp-1413)	0.1036	0.000	2
FeSbAs (mp-988996)	0.5244	0.025	3

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points 45	U Values --
Pseudopotentials VASP PAW: P Os_pv	Final Energy/Atom -7.8709 eV
Corrected Energy -47.2251 eV How do we arrive at this value? -47.2251 eV = -47.2251 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	1.01 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	1.35 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	1.40 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	1.74 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	0.39 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

993
42740
42609

Submitted by

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

P2Os

ID:

mp-2319

DOI:

10.17188/1199311

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

P₂Os

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH