material

Sb2O3

ID:

mp-2136

DOI:

10.17188/1196806


Tags: Valentinite Antimony oxide (2/3) Antimony oxide Antimony oxide - HT

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
-1.768 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
5.36 g/cm3

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

Decomposes To
Stable
Band Gap
2.224 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
Pccn [56]
Hall
-P 2ab 2ac
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 0> <0 0 1> 0.000 85.9
C (mp-66) <1 0 0> <1 1 0> 0.001 191.2
GaP (mp-2490) <1 1 0> <0 0 1> 0.001 85.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.002 315.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.003 143.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.006 229.1
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.006 143.1
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.009 65.5
Mg (mp-153) <1 1 0> <0 0 1> 0.014 28.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.016 139.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.017 257.8
TiO2 (mp-390) <0 0 1> <1 1 0> 0.018 286.9
Te2W (mp-22693) <1 0 0> <0 1 0> 0.019 196.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.020 200.5
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.021 71.5
LaF3 (mp-905) <1 1 1> <1 0 0> 0.026 208.9
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.029 85.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.029 85.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.031 196.6
GaP (mp-2490) <1 0 0> <1 0 1> 0.032 150.6
Si (mp-149) <1 0 0> <1 0 1> 0.035 150.6
AlN (mp-661) <1 0 0> <0 0 1> 0.036 171.8
Au (mp-81) <1 0 0> <0 1 0> 0.037 262.2
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.037 150.6
SiC (mp-8062) <1 1 0> <1 1 1> 0.038 299.5
Mg (mp-153) <0 0 1> <1 0 0> 0.038 69.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.039 299.5
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.039 71.5
Te2W (mp-22693) <1 0 1> <0 1 0> 0.039 196.6
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.044 150.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.045 257.8
Si (mp-149) <1 1 0> <0 0 1> 0.046 85.9
GaN (mp-804) <0 0 1> <0 0 1> 0.048 143.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.049 85.9
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.049 225.8
Mg (mp-153) <1 0 0> <0 1 0> 0.054 65.5
Mg (mp-153) <1 1 1> <1 0 1> 0.057 150.6
Ag (mp-124) <1 0 0> <0 1 0> 0.059 262.2
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 0.060 71.5
SiC (mp-11714) <1 0 1> <0 1 1> 0.060 286.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.062 85.9
GaN (mp-804) <1 1 0> <0 0 1> 0.068 28.6
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.072 196.6
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.075 214.6
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.075 301.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.077 85.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.078 85.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.082 286.4
BN (mp-984) <0 0 1> <0 0 1> 0.082 171.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.086 85.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 -5 10 -0 0 0
-5 85 1 0 0 0
10 1 21 0 0 0
-0 0 0 19 0 0
0 0 0 0 11 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
12.7 0.9 -5.8 0 0 0
0.9 11.9 -1.1 0 0 0
-5.8 -1.1 50 0 0 0
0 0 0 51.7 0 0
0 0 0 0 90.1 0
0 0 0 0 0 40
Shear Modulus GV
23 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
2.15
Poisson's Ratio
0.11

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Sb
Final Energy/Atom
-5.9576 eV
Corrected Energy
-127.5798 eV
-127.5798 eV = -119.1523 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2033
  • 105547
  • 647390
  • 240207

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)