Final Magnetic Moment0.005 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 / Atom-1.417 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 261.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 188.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 160.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 196.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 302.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 53.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 339.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 302.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 53.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 302.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 151.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 196.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 196.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 261.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 339.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 151.0 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 261.6 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 188.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 267.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 320.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 327.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 264.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 261.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 65.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 213.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 188.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 213.6 |
Al (mp-134) | <1 1 1> | <1 1 1> | 196.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 320.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 130.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 196.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 261.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 302.1 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 264.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 188.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 188.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
100 | 7 | 7 | 0 | 0 | 0 |
7 | 100 | 7 | 0 | 0 | 0 |
7 | 7 | 100 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.1 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 10.1 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 10.1 | 0 | 0 | 0 |
0 | 0 | 0 | 86.1 | 0 | 0 |
0 | 0 | 0 | 0 | 86.1 | 0 |
0 | 0 | 0 | 0 | 0 | 86.1 |
Shear Modulus GV26 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH21 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy2.72 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca3PCl3 (mp-29342) | 0.0000 | 0.000 | 3 |
Ca3AsBr3 (mp-27294) | 0.0000 | 0.000 | 3 |
Ce3GaBr3 (mp-569898) | 0.0000 | 0.018 | 3 |
Ca3AsCl3 (mp-28069) | 0.0000 | 0.000 | 3 |
Mg3NF3 (mp-7604) | 0.0000 | 0.032 | 3 |
U4S3 (mp-21063) | 0.0000 | 0.365 | 2 |
Ta4C3 (mp-1025192) | 0.0000 | 0.133 | 2 |
Cr3N4 (mp-1014460) | 0.0000 | 0.284 | 2 |
Nb4C3 (mp-15660) | 0.0000 | 0.167 | 2 |
W3N4 (mp-8102) | 0.0000 | 0.374 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Ga_d Br |
Final Energy/Atom-4.6662 eV |
Corrected Energy-34.2656 eV
Uncorrected energy = -32.6636 eV
Composition-based energy adjustment (-0.534 eV/atom x 3.0 atoms) = -1.6020 eV
Corrected energy = -34.2656 eV
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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)