Final Magnetic Moment0.012 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-0.499 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. |
Density6.24 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 304.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 60.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 86.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 258.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 304.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 304.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 304.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 258.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 304.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 304.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 304.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 172.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 243.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 105.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 258.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 182.5 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 304.1 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 258.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 60.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 304.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 86.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 86.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 182.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 60.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 60.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 304.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 172.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 86.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 304.1 |
Si (mp-149) | <1 1 0> | <1 1 0> | 86.0 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 304.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 172.0 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 304.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 172.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 258.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 304.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 60.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 86.0 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 105.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 172.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 60.8 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 86.0 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 258.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 304.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 304.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 36 | 36 | 0 | 0 | 0 |
36 | 174 | 36 | 0 | 0 | 0 |
36 | 36 | 174 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 6.2 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 6.2 | 0 | 0 | 0 |
0 | 0 | 0 | 17.5 | 0 | 0 |
0 | 0 | 0 | 0 | 17.5 | 0 |
0 | 0 | 0 | 0 | 0 | 17.5 |
Shear Modulus GV62 GPa |
Bulk Modulus KV82 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH82 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbNi4Au (mp-1024977) | 0.0000 | 0.040 | 3 |
TmInCu4 (mp-1024957) | 0.0028 | 0.000 | 3 |
GdNi4Au (mp-1077131) | 0.0027 | 0.855 | 3 |
YbCu4Au (mp-1077165) | 0.0028 | 0.000 | 3 |
GdInCu4 (mp-1077293) | 0.0009 | 0.000 | 3 |
HoRh2 (mp-546) | 0.0000 | 0.000 | 2 |
BaAl2 (mp-551) | 0.0000 | 0.044 | 2 |
PrPt2 (mp-1061) | 0.0000 | 0.000 | 2 |
LaIr2 (mp-1463) | 0.0000 | 0.000 | 2 |
PrRu2 (mp-2665) | 0.0000 | 0.000 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tm_3 Al |
Final Energy/Atom-4.4879 eV |
Corrected Energy-26.9276 eV
-26.9276 eV = -26.9276 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)