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 / Atom-1.025 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. |
Density12.54 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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 78.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 318.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 254.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 225.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 318.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 254.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 254.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.5 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 234.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 254.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 318.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 191.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 234.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 180.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 254.9 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 191.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 225.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 191.2 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 78.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 225.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 191.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 254.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 225.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 234.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 312.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 254.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 318.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 254.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 312.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 45.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 225.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 254.9 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 78.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 312.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 45.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 225.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 318.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 225.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 315.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 180.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
145 | 64 | 64 | 0 | 0 | 0 |
64 | 145 | 64 | 0 | 0 | 0 |
64 | 64 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -2.9 | -2.9 | 0 | 0 | 0 |
-2.9 | 9.4 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 9.4 | 0 | 0 | 0 |
0 | 0 | 0 | 23.7 | 0 | 0 |
0 | 0 | 0 | 0 | 23.7 | 0 |
0 | 0 | 0 | 0 | 0 | 23.7 |
Shear Modulus GV42 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR42 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SiCN (mp-8003) | 0.0000 | 2.223 | 3 |
CeGeAu (mp-20275) | 0.0000 | 0.109 | 3 |
MnCuSb (mp-5866) | 0.0000 | 0.117 | 3 |
HoSbPt (mp-16376) | 0.0000 | 0.000 | 3 |
ScSnPt (mp-12603) | 0.0000 | 0.587 | 3 |
K2O (mp-971) | 0.0000 | 0.000 | 2 |
LaH2 (mp-24153) | 0.0000 | 0.000 | 2 |
BaF2 (mp-1029) | 0.0000 | 0.000 | 2 |
AsRh2 (mp-2302) | 0.0000 | 0.000 | 2 |
Sn2Ir (mp-2083) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Bi Pt |
Final Energy/Atom-5.8678 eV |
Corrected Energy-17.6034 eV
-17.6034 eV = -17.6034 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)