material

SbO2

ID:

mp-230

DOI:

10.17188/1199154


Tags: Cervantite Antimony oxide (2/4) - alpha Antimony antimony(V) oxide - alpha Antimony antimonate - alpha

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
-1.856 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
6.28 g/cm3

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

Decomposes To
Stable
Band Gap
1.883 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
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]
GaN (mp-804) <0 0 1> <1 0 1> 0.013 71.7
SiC (mp-7631) <1 0 0> <0 1 0> 0.018 234.3
Te2W (mp-22693) <1 0 0> <0 1 0> 0.018 292.9
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.020 258.4
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.035 323.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.036 136.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.036 132.6
Mg (mp-153) <1 0 1> <1 1 0> 0.037 265.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.041 88.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.041 215.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.043 217.9
C (mp-48) <1 0 0> <0 0 1> 0.044 190.7
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.044 54.5
C (mp-66) <1 1 0> <1 0 0> 0.060 198.8
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.066 277.6
LiF (mp-1138) <1 0 0> <1 1 1> 0.074 185.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.075 132.6
GaP (mp-2490) <1 0 0> <1 0 1> 0.076 215.0
C (mp-66) <1 1 1> <0 0 1> 0.087 354.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.087 354.1
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.093 299.7
InP (mp-20351) <1 1 1> <0 0 1> 0.094 245.2
InP (mp-20351) <1 1 0> <1 0 0> 0.094 198.8
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.107 143.3
Au (mp-81) <1 1 0> <1 0 0> 0.113 198.8
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.114 286.6
LaF3 (mp-905) <1 0 0> <1 1 0> 0.115 265.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.121 54.5
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.122 54.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.127 234.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.128 109.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.130 265.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.130 326.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.133 109.0
GaN (mp-804) <1 0 1> <1 1 0> 0.140 265.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.141 299.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.143 136.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.145 132.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.154 198.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.159 331.4
AlN (mp-661) <0 0 1> <0 0 1> 0.160 109.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.160 326.9
AlN (mp-661) <1 0 1> <0 1 0> 0.160 175.7
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.165 71.7
Ni (mp-23) <1 1 1> <0 1 0> 0.175 292.9
Ag (mp-124) <1 1 0> <1 0 0> 0.175 198.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.176 292.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.184 292.9
GaN (mp-804) <1 1 1> <0 0 1> 0.187 217.9
CdS (mp-672) <0 0 1> <0 0 1> 0.187 109.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 32 62 0 0 0
32 204 55 0 0 0
62 55 155 0 0 0
0 0 0 47 0 0
0 0 0 0 83 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
6.9 -0.4 -2.6 0 0 0
-0.4 5.5 -1.8 0 0 0
-2.6 -1.8 8.1 0 0 0
0 0 0 21.5 0 0
0 0 0 0 12.1 0
0 0 0 0 0 29.8
Shear Modulus GV
58 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
0.62
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: O Sb
Final Energy/Atom
-6.0525 eV
Corrected Energy
-156.4975 eV
-156.4975 eV = -145.2608 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153155
  • 153154
  • 919
  • 4109
  • 63271

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)