material

Sb2O5

ID:

mp-1705

DOI:

10.17188/1192307


Tags: Antimony(V) oxide Antimony(V) oxide - prepared by high oxygen pressure synthesis

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
-1.767 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
6.37 g/cm3

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

Decomposes To
Stable
Band Gap
0.814 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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.

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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]
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.002 69.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.009 216.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.031 216.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.053 251.6
C (mp-48) <0 0 1> <0 0 1> 0.055 62.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.055 296.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.057 54.0
GaN (mp-804) <1 1 1> <1 0 0> 0.068 216.0
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.075 186.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.075 135.0
LiAlO2 (mp-3427) <1 1 0> <1 0 -1> 0.075 187.1
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.086 54.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.093 216.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.096 54.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.096 54.0
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.098 296.2
LiF (mp-1138) <1 1 0> <1 0 0> 0.110 350.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.111 108.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.111 108.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.118 216.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.119 135.0
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.121 249.5
CdS (mp-672) <0 0 1> <1 0 0> 0.124 108.0
Ni (mp-23) <1 1 1> <1 0 0> 0.127 297.0
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.129 186.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.131 216.0
CsI (mp-614603) <1 1 1> <1 0 0> 0.143 108.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.147 162.0
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.149 276.1
GaSe (mp-1943) <0 0 1> <1 0 0> 0.157 350.9
MgO (mp-1265) <1 1 0> <1 0 -1> 0.162 311.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.165 189.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.167 350.9
YVO4 (mp-19133) <1 0 0> <1 0 -1> 0.167 187.1
GaN (mp-804) <0 0 1> <1 0 1> 0.169 296.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.171 135.0
Al (mp-134) <1 1 0> <1 0 0> 0.174 350.9
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.174 222.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.176 81.0
C (mp-66) <1 1 1> <1 0 0> 0.181 350.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.191 216.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.194 108.0
Al (mp-134) <1 1 1> <1 0 -1> 0.194 249.5
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.211 216.0
LaF3 (mp-905) <1 1 0> <1 0 -1> 0.211 187.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.220 108.0
InP (mp-20351) <1 1 1> <1 0 0> 0.222 243.0
C (mp-48) <1 0 0> <0 0 1> 0.229 188.7
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.229 296.4
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.238 216.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 62 71 0 -11 0
62 194 100 0 -3 0
71 100 233 0 -7 0
0 0 0 138 0 -10
-11 -3 -7 0 52 0
0 0 0 -10 0 61
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.9 -0.9 0 0.8 0
-0.9 6.8 -2.7 0 -0.2 0
-0.9 -2.7 5.7 0 0.4 0
0 0 0 7.3 0 1.2
0.8 -0.2 0.4 0 19.5 0
0 0 0 1.2 0 16.5
Shear Modulus GV
80 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
75 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Sb
Final Energy/Atom
-5.9687 eV
Corrected Energy
-90.5847 eV
-90.5847 eV = -83.5618 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8050
  • 1422

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)