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-0.246 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. |
Density9.89 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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) | <0 0 1> | <1 0 0> | 251.4 |
C (mp-48) | <1 0 0> | <1 1 0> | 284.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 261.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 251.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 213.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 142.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 201.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 261.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 87.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 201.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 142.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 284.4 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 142.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 284.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 213.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 251.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 251.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 284.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 213.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 213.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 284.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 251.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 213.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 261.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 251.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 251.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 71.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 87.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 150.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 150.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 71.1 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 261.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 213.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 213.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 50.3 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 87.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 261.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 213.3 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 284.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 50.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 251.4 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 251.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 150.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 213.3 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 261.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 261.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 87.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 251.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
146 | 91 | 91 | 0 | 0 | 0 |
91 | 146 | 91 | 0 | 0 | 0 |
91 | 91 | 146 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 30 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.3 | -5.1 | -5.1 | 0 | 0 | 0 |
-5.1 | 13.3 | -5.1 | 0 | 0 | 0 |
-5.1 | -5.1 | 13.3 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Shear Modulus GV29 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR109 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaMgNi4 (mp-13434) | 0.0000 | 0.006 | 3 |
TmInNi4 (mp-20896) | 0.0000 | 0.000 | 3 |
ErCu4Au (mp-1077290) | 0.0000 | 0.000 | 3 |
YbCu4Ni (mp-1077341) | 0.0000 | 0.074 | 3 |
LaInPt4 (mp-1077796) | 0.0000 | 0.000 | 3 |
HfNi5 (mp-569516) | 0.0049 | 0.014 | 2 |
Be5Co (mp-1071690) | 0.0029 | 0.000 | 2 |
ZrCu5 (mp-30603) | 0.0053 | 0.010 | 2 |
Be5Pt (mp-1072399) | 0.0058 | 0.000 | 2 |
UNi5 (mp-2838) | 0.0006 | 0.000 | 2 |
Co (mp-1072089) | 0.0193 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Cu_pv Ag |
Final Energy/Atom-4.1973 eV |
Corrected Energy-25.1838 eV
-25.1838 eV = -25.1838 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)