material

ScAsO4

ID:

mp-546125

DOI:

10.17188/1267141


Tags: Scandium arsenate(V)

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
-2.703 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
4.24 g/cm3

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

Decomposes To
Stable
Band Gap
3.549 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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) <1 0 0> <1 1 1> 0.002 151.5
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.010 279.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.022 279.3
C (mp-48) <0 0 1> <1 1 0> 0.037 239.0
Mg (mp-153) <1 0 0> <1 1 1> 0.050 151.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.053 298.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.055 279.3
C (mp-48) <1 1 0> <1 1 0> 0.062 298.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.069 186.2
Cu (mp-30) <1 0 0> <0 0 1> 0.069 232.7
LiF (mp-1138) <1 0 0> <1 0 1> 0.072 251.4
C (mp-66) <1 0 0> <0 0 1> 0.072 232.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.077 253.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.080 295.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.086 295.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.097 126.7
BN (mp-984) <1 0 0> <0 0 1> 0.099 232.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.099 151.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.106 295.7
CdS (mp-672) <1 1 0> <1 0 1> 0.118 251.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.161 232.7
AlN (mp-661) <1 0 1> <1 0 0> 0.170 211.2
C (mp-48) <1 0 1> <1 1 1> 0.183 303.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.183 325.8
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.186 126.7
BN (mp-984) <1 1 0> <1 1 0> 0.187 298.7
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.200 314.3
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.207 227.2
Mg (mp-153) <1 1 0> <1 0 1> 0.213 314.3
AlN (mp-661) <0 0 1> <1 0 1> 0.217 188.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.221 139.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.227 232.7
Al (mp-134) <1 1 1> <0 0 1> 0.267 139.6
WS2 (mp-224) <1 0 1> <1 1 1> 0.270 227.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.274 232.7
AlN (mp-661) <1 0 0> <1 0 0> 0.296 126.7
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.311 314.3
BN (mp-984) <0 0 1> <1 0 0> 0.321 211.2
InSb (mp-20012) <1 1 1> <0 0 1> 0.325 232.7
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.342 119.5
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.344 314.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.347 232.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.349 232.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.349 253.5
C (mp-48) <1 0 0> <0 0 1> 0.353 232.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.355 232.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.356 186.2
Mg (mp-153) <0 0 1> <1 0 1> 0.362 314.3
Ni (mp-23) <1 1 0> <1 0 0> 0.369 211.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.370 251.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 106 106 0 0 0
106 228 51 0 0 0
106 51 228 0 0 0
0 0 0 33 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
4 -1.5 -1.5 0 0 0
-1.5 5.2 -0.5 0 0 0
-1.5 -0.5 5.2 0 0 0
0 0 0 30.6 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
72 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
22
U Values
--
Pseudopotentials
VASP PAW: O Sc_sv O As O As O Sc_sv
Final Energy/Atom
-7.3562 eV
Corrected Energy
-93.8926 eV
-93.8926 eV = -88.2742 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
4.63 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
4.64 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
6.27 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
6.28 eV
derivative discontinuity
functional
GLLB-SC
1.64 eV

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ICSD IDs
  • 155920

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)