material

YAs

ID:

mp-933

DOI:

10.17188/1313137


Tags: Yttrium arsenide - B1 Yttrium arsenide

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
-1.551 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
5.47 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 0> <1 1 0> 0.000 144.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 272.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 272.5
Cu (mp-30) <1 0 0> <1 0 0> 0.002 170.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 306.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.006 177.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 306.6
Mg (mp-153) <1 1 1> <1 0 0> 0.009 272.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.011 136.2
Mg (mp-153) <0 0 1> <1 1 1> 0.013 236.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.014 306.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.019 272.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.020 236.0
AlN (mp-661) <0 0 1> <1 1 1> 0.023 59.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.029 306.6
Ni (mp-23) <1 1 0> <1 1 0> 0.030 192.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.041 306.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.043 306.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.050 177.0
WS2 (mp-224) <1 1 0> <1 1 1> 0.050 236.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.052 236.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.052 236.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.057 289.0
GaN (mp-804) <1 0 0> <1 1 0> 0.062 337.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.064 272.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.068 306.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.071 144.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.082 136.2
Ag (mp-124) <1 1 1> <1 0 0> 0.091 238.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.100 170.3
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.102 295.0
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.102 96.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.109 306.6
Si (mp-149) <1 0 0> <1 0 0> 0.117 272.5
Te2W (mp-22693) <0 1 1> <1 1 0> 0.120 289.0
TePb (mp-19717) <1 0 0> <1 0 0> 0.124 170.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.126 272.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.129 136.2
GaN (mp-804) <1 1 1> <1 0 0> 0.139 272.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.144 170.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.145 272.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.146 236.0
Au (mp-81) <1 1 1> <1 0 0> 0.162 238.4
GaTe (mp-542812) <1 0 0> <1 1 1> 0.165 177.0
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.165 144.5
Ag (mp-124) <1 1 0> <1 1 0> 0.190 48.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.192 59.0
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.193 204.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.194 306.6
C (mp-48) <1 1 1> <1 1 1> 0.205 236.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 25 25 0 0 0
25 176 25 0 0 0
25 25 176 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
5.9 -0.7 -0.7 0 0 0
-0.7 5.9 -0.7 0 0 0
-0.7 -0.7 5.9 0 0 0
0 0 0 25.7 0 0
0 0 0 0 25.7 0
0 0 0 0 0 25.7
Shear Modulus GV
54 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: As Y_sv
Final Energy/Atom
-7.1139 eV
Corrected Energy
-14.2277 eV
-14.2277 eV = -14.2277 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160146
  • 658803
  • 44087
  • 611581
  • 611582
  • 611583

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)