Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.505 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.558 eVThe 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. |
Density5.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiAs2 + As |
Band Gap0.000 eVIn 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. |
Hermann MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 126.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 287.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 289.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 42.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 154.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 238.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 123.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 173.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 70.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 350.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 164.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 168.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 58.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 123.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 210.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 328.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 328.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 287.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 350.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 123.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 126.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 182.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 164.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 179.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 179.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 287.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 126.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 112.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 322.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 287.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 164.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 70.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 287.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 308.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 280.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 266.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 216.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 182.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 224.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 164.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
103 | 100 | 52 | 0 | 0 | 0 |
100 | 103 | 52 | 0 | 0 | 0 |
52 | 52 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | -32 | 0 | 0 |
0 | 0 | 0 | 0 | -32 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
152.2 | -143.6 | -7.2 | 0 | 0 | 0 |
-143.6 | 152.2 | -7.2 | 0 | 0 | 0 |
-7.2 | -7.2 | 28.1 | 0 | 0 | 0 |
0 | 0 | 0 | -31 | 0 | 0 |
0 | 0 | 0 | 0 | -31 | 0 |
0 | 0 | 0 | 0 | 0 | 12.5 |
Shear Modulus GV7 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR61 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH68 GPa |
Elastic Anisotropy-0.28 |
Poisson's Ratio0.44 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si As |
Final Energy/Atom-4.3462 eV |
Corrected Energy-17.3846 eV
-17.3846 eV = -17.3846 eV (uncorrected energy)
|
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)