material

AlSbO4

ID:

mp-676861

DOI:

10.17188/1283184

Warnings: [?]
  1. Volume change > 20.0%

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
Non-magnetic
Formation Energy / Atom
-2.551 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
5.63 g/cm3

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

Decomposes To
Stable
Band Gap
1.601 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
Cmmm [65]
Hall
-C 2 2
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]
WS2 (mp-224) <1 0 1> <1 1 0> 0.019 138.4
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.026 136.2
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.035 310.1
Mg (mp-153) <0 0 1> <0 1 0> 0.044 174.4
LiF (mp-1138) <1 0 0> <1 1 0> 0.051 83.1
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.055 193.8
Mg (mp-153) <1 0 1> <0 1 1> 0.063 227.0
Si (mp-149) <1 0 0> <1 1 0> 0.068 360.0
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.071 135.7
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.072 360.0
C (mp-48) <1 1 1> <1 1 0> 0.091 304.6
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.097 249.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.101 273.4
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.104 217.5
Au (mp-81) <1 1 1> <0 1 0> 0.108 271.3
TiO2 (mp-390) <1 1 0> <0 1 1> 0.109 317.8
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.110 232.6
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.113 158.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.117 178.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.117 174.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.119 174.4
WS2 (mp-224) <1 1 1> <1 0 1> 0.125 319.0
Ag (mp-124) <1 1 1> <0 1 0> 0.127 271.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.128 217.5
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.131 193.8
Ag (mp-124) <1 1 0> <1 0 0> 0.141 217.5
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.146 329.5
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.147 227.0
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.148 45.4
Te2W (mp-22693) <1 0 0> <0 1 0> 0.150 96.9
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.157 198.1
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.181 329.5
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.210 310.1
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.212 213.2
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.223 193.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.227 276.9
SiC (mp-11714) <1 0 0> <0 1 0> 0.232 155.0
Te2W (mp-22693) <1 1 1> <0 1 1> 0.233 227.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.238 276.9
BN (mp-984) <1 1 1> <1 1 0> 0.240 304.6
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.247 221.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.257 41.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.275 310.1
SiC (mp-11714) <0 0 1> <1 1 0> 0.277 83.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.278 138.4
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.279 138.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.280 83.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.281 55.4
Au (mp-81) <1 1 0> <1 0 0> 0.283 217.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.296 164.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
543 14 87 0 0 0
14 310 162 0 0 0
87 162 456 0 0 0
0 0 0 140 0 0
0 0 0 0 106 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
1.9 0.1 -0.4 0 0 0
0.1 4 -1.4 0 0 0
-0.4 -1.4 2.8 0 0 0
0 0 0 7.1 0 0
0 0 0 0 9.5 0
0 0 0 0 0 16.2
Shear Modulus GV
131 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
119 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Al Sb O
Final Energy/Atom
-6.6849 eV
Corrected Energy
-42.9187 eV
-42.9187 eV = -40.1096 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)