material

SbAsO5
ID:

mvc-5268
DOI:

10.17188/1321327

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
-1.573 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.179 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
4.51 g/cm3

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

Decomposes To
SbAsO5
Band Gap
0.922 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
Crystal System
orthorhombic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
GaN (mp-804) <1 0 1> <0 1 1> 286.7
GaN (mp-804) <1 1 0> <1 0 0> 259.6
GaN (mp-804) <1 1 1> <0 1 0> 157.8
KCl (mp-23193) <1 0 0> <0 1 0> 157.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 167.1
DyScO3 (mp-31120) <1 1 0> <1 0 1> 243.4
InAs (mp-20305) <1 0 0> <0 1 0> 157.8
InAs (mp-20305) <1 1 0> <1 0 1> 162.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 340.8
KTaO3 (mp-3614) <1 1 1> <0 1 0> 315.6
CdS (mp-672) <1 0 0> <0 1 0> 315.6
CdS (mp-672) <1 0 1> <0 0 1> 97.4
LiF (mp-1138) <1 0 0> <0 0 1> 340.8
Te2W (mp-22693) <0 0 1> <0 1 0> 157.8
Te2W (mp-22693) <1 0 0> <0 0 1> 97.4
YVO4 (mp-19133) <1 1 0> <0 0 1> 194.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 162.3
Te2Mo (mp-602) <1 1 0> <0 0 1> 97.4
BN (mp-984) <0 0 1> <1 1 1> 290.1
BN (mp-984) <1 0 0> <0 0 1> 97.4
BN (mp-984) <1 0 1> <0 0 1> 243.4
BN (mp-984) <1 1 1> <0 0 1> 340.8
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 250.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 243.4
MoS2 (mp-1434) <1 0 0> <0 1 0> 263.0
Al (mp-134) <1 1 0> <0 0 1> 340.8
Al (mp-134) <1 1 1> <0 1 0> 315.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 259.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 97.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 83.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 105.2
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 315.6
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 143.3
TeO2 (mp-2125) <0 1 0> <0 1 0> 210.4
TeO2 (mp-2125) <1 0 0> <0 1 0> 210.4
SiC (mp-7631) <0 0 1> <0 1 1> 215.0
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 210.4
MgO (mp-1265) <1 0 0> <1 1 0> 250.6
MgO (mp-1265) <1 1 0> <1 1 0> 250.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 263.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 210.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 162.3
C (mp-66) <1 1 0> <1 0 1> 162.3
C (mp-66) <1 1 1> <1 0 1> 243.4
GdScO3 (mp-5690) <0 1 1> <1 1 0> 167.1
AlN (mp-661) <0 0 1> <1 1 1> 290.1
AlN (mp-661) <1 0 0> <0 1 0> 157.8
AlN (mp-661) <1 0 1> <0 1 1> 71.7
AlN (mp-661) <1 1 0> <0 0 1> 340.8
AlN (mp-661) <1 1 1> <0 1 0> 315.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNi(PO3)3 (mp-32400) 0.5383 0.028 4
LiCo(PO3)3 (mp-585175) 0.6138 0.024 4
LiV(PO3)3 (mp-763497) 0.5908 0.065 4
LiMn(PO3)3 (mp-763706) 0.5871 0.062 4
Mn2P2O7F2 (mp-770557) 0.6133 0.020 4
CoO2 (mvc-6933) 0.7077 0.226 2
FeO2 (mvc-11999) 0.7465 0.354 2
WO2 (mvc-10022) 0.7322 0.591 2
As2O5 (mp-1788) 0.7468 0.000 2
TaAsO5 (mvc-5357) 0.2816 0.163 3
BiAsO5 (mvc-5296) 0.1803 0.239 3
Li2UBr6 (mp-676450) 0.5761 0.061 3
Na2As4O11 (mp-504953) 0.5686 0.000 3
LiVF4 (mp-767625) 0.5842 0.055 3
LiVSO4F3 (mp-769601) 0.6409 0.052 5
K2CoP2WO10 (mp-645301) 0.6451 0.000 5
K2Mn2P2O7F2 (mp-566013) 0.5631 0.000 5
K2LiTi2(AsO5)2 (mp-772826) 0.6429 0.108 5
LiMnPO4F (mp-762774) 0.6454 0.054 5
Na2Gd2MgSi4(O6F)2 (mp-557538) 0.7438 0.000 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Sb As O
Final Energy/Atom
-5.8509 eV
Corrected Energy
-177.8720 eV
-177.8720 eV = -163.8262 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)