material

P2Os

ID:

mp-2319

DOI:

10.17188/1199311


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

Material Details

Final Magnetic Moment
0.000 μB

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 ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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:
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 GV
163 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
150 GPa
Bulk Modulus KR
206 GPa
Shear Modulus GVRH
157 GPa
Bulk Modulus KVRH
209 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.20

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
-47.2251 eV = -47.2251 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.01 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.35 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.40 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.74 eV
derivative discontinuity
functional
GLLB-SC
0.39 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 993
  • 42740
  • 42609

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)