Final Magnetic Moment0.000 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-0.285 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. |
Density9.60 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 0> | <1 1 0> | 292.7 |
C (mp-48) | <1 1 0> | <1 1 0> | 292.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 155.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 219.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 258.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 258.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 146.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 292.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 207.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 219.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 268.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 258.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 219.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 219.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 207.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 219.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 268.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 292.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 258.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 258.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 219.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 268.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 258.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 146.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 292.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 207.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 207.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 258.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 146.4 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 310.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 219.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 219.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 219.5 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 219.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 207.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 219.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 219.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 219.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 207.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 292.7 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 258.7 |
BN (mp-984) | <0 0 1> | <1 1 0> | 219.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 155.2 |
BN (mp-984) | <1 1 0> | <1 1 1> | 268.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 155.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 310.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 207.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 258.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 219.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 258.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
158 | 70 | 70 | 0 | 0 | 0 |
70 | 158 | 70 | 0 | 0 | 0 |
70 | 70 | 158 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -2.7 | -2.7 | 0 | 0 | 0 |
-2.7 | 8.7 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 8.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.8 | 0 | 0 |
0 | 0 | 0 | 0 | 15.8 | 0 |
0 | 0 | 0 | 0 | 0 | 15.8 |
Shear Modulus GV56 GPa |
Bulk Modulus KV99 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR99 GPa |
Shear Modulus GVRH55 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrInNi4 (mp-637771) | 0.0002 | 0.000 | 3 |
ScNi4Sn (mp-11808) | 0.0002 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0002 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0002 | 0.000 | 3 |
YbCdNi4 (mp-1077738) | 0.0002 | 0.000 | 3 |
BaRh2 (mp-568430) | 0.0028 | 0.000 | 2 |
Be5Pd (mp-650) | 0.0024 | 0.000 | 2 |
Nd2Al (mp-568171) | 0.0028 | 0.629 | 2 |
ThRu2 (mp-574438) | 0.0028 | 0.038 | 2 |
Mg2Si (mp-570657) | 0.0028 | 0.583 | 2 |
Co (mp-1072089) | 0.0028 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 In_d Cu_pv |
Final Energy/Atom-4.2226 eV |
Corrected Energy-25.3356 eV
-25.3356 eV = -25.3356 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)