material

Sb2Os

ID:

mp-2695

DOI:

10.17188/1201266


Tags: Osmium(VI) antimonide Osmium antimonide (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
-0.021 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
10.88 g/cm3

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

Decomposes To
Stable
Band Gap
0.343 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]
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.004 264.1
SiC (mp-7631) <1 0 0> <0 0 1> 0.021 234.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.027 352.1
GaP (mp-2490) <1 1 1> <0 1 0> 0.032 264.1
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.033 137.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.056 284.7
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.065 265.0
TiO2 (mp-390) <1 1 0> <0 1 0> 0.085 264.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.092 156.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.096 203.4
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.100 225.7
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.103 352.1
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.105 147.2
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.114 251.1
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.155 231.2
ZnO (mp-2133) <1 1 1> <1 1 1> 0.156 251.1
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.163 88.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.164 277.5
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.193 286.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.220 277.5
DyScO3 (mp-31120) <0 1 1> <0 1 0> 0.267 264.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.268 313.1
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.275 176.0
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.298 117.8
CdS (mp-672) <1 1 0> <0 1 0> 0.306 198.0
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.327 225.7
Ni (mp-23) <1 0 0> <0 1 0> 0.328 198.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.334 176.1
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.334 286.1
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.339 110.0
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.343 251.1
LaF3 (mp-905) <1 0 0> <1 0 1> 0.351 270.8
GaSe (mp-1943) <1 1 1> <0 0 1> 0.360 117.4
BN (mp-984) <0 0 1> <0 0 1> 0.364 215.3
Si (mp-149) <1 1 1> <0 1 0> 0.372 264.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.385 195.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.390 45.1
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.390 264.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.390 231.2
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.396 154.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.409 254.4
AlN (mp-661) <0 0 1> <0 0 1> 0.410 137.0
KCl (mp-23193) <1 1 0> <0 1 1> 0.420 58.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.427 234.9
C (mp-48) <1 1 0> <0 0 1> 0.430 234.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.434 286.1
TiO2 (mp-390) <1 0 0> <1 1 0> 0.439 185.0
GaN (mp-804) <1 0 0> <0 0 1> 0.440 117.4
Al (mp-134) <1 1 1> <1 1 1> 0.443 251.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.474 78.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 93 82 0 0 0
93 309 39 0 0 0
82 39 202 0 0 0
0 0 0 54 0 0
0 0 0 0 98 0
0 0 0 0 0 123
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.3 -1.8 0 0 0
-1.3 3.7 -0.2 0 0 0
-1.8 -0.2 5.7 0 0 0
0 0 0 18.4 0 0
0 0 0 0 10.2 0
0 0 0 0 0 8.1
Shear Modulus GV
92 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
45
U Values
--
Pseudopotentials
VASP PAW: Sb Os_pv
Final Energy/Atom
-6.5102 eV
Corrected Energy
-39.0612 eV
-39.0612 eV = -39.0612 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
0.44 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
0.81 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
0.62 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
0.99 eV
derivative discontinuity
functional
GLLB-SC
0.18 eV

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ICSD IDs
  • 42611
  • 997
  • 647757

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)