material

As2Os

ID:

mp-2455

DOI:

10.17188/1200140


Tags: Omeiite Osmium(VI) arsenide Osmium arsenide (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
-0.221 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
10.79 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.655 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]
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.007 83.6
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.050 190.8
GaP (mp-2490) <1 0 0> <0 0 1> 0.064 150.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.075 137.2
BN (mp-984) <0 0 1> <1 0 0> 0.082 137.2
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.088 190.8
LaF3 (mp-905) <0 0 1> <1 0 0> 0.097 137.2
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.106 177.8
CdS (mp-672) <0 0 1> <1 0 0> 0.131 137.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.135 150.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.137 133.8
Mg (mp-153) <1 1 0> <1 0 1> 0.163 114.5
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.167 76.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.173 217.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.186 250.9
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.186 38.2
AlN (mp-661) <1 1 1> <1 0 1> 0.191 114.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.192 250.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.217 250.9
KCl (mp-23193) <1 1 1> <0 1 0> 0.224 286.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.230 83.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.231 114.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.231 83.6
GaN (mp-804) <1 0 1> <0 0 1> 0.232 133.8
Si (mp-149) <1 1 0> <0 0 1> 0.241 83.6
Ni (mp-23) <1 1 1> <1 0 1> 0.247 190.8
SiC (mp-8062) <1 1 1> <0 1 0> 0.250 133.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.264 317.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.266 133.8
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.272 150.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.274 57.3
ZnO (mp-2133) <1 1 1> <0 1 1> 0.288 127.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.296 150.5
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.297 267.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.299 353.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.310 301.0
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.311 217.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.312 217.4
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.314 127.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.321 200.7
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.363 330.1
Ag (mp-124) <1 1 0> <1 0 0> 0.369 171.5
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.386 330.1
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.394 254.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.401 133.8
Te2W (mp-22693) <0 1 0> <1 1 1> 0.410 213.4
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.410 250.9
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.410 254.0
Au (mp-81) <1 1 0> <1 0 0> 0.414 171.5
C (mp-66) <1 1 0> <1 1 1> 0.425 128.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 109 106 0 0 0
109 412 45 0 0 0
106 45 269 0 0 0
0 0 0 79 0 0
0 0 0 0 143 0
0 0 0 0 0 149
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.9 -1.4 0 0 0
-0.9 2.7 -0.1 0 0 0
-1.4 -0.1 4.3 0 0 0
0 0 0 12.7 0 0
0 0 0 0 7 0
0 0 0 0 0 6.7
Shear Modulus GV
124 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
166 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: As Os_pv
Final Energy/Atom
-7.0653 eV
Corrected Energy
-42.3918 eV
-42.3918 eV = -42.3918 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
0.85 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.13 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.18 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.45 eV
derivative discontinuity
functional
GLLB-SC
0.32 eV

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42610
  • 995
  • 611138
  • 611135

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)