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-0.067 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density3.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaMg + LaMg3 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 77.1 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.000 | 109.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.000 | 308.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.001 | 308.5 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.003 | 308.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.003 | 77.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.003 | 109.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.008 | 154.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.010 | 77.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.011 | 109.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.011 | 77.1 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.011 | 133.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.011 | 109.1 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.014 | 109.1 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.024 | 77.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.025 | 109.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.031 | 77.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.031 | 218.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.032 | 231.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.032 | 308.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.032 | 109.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.033 | 308.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.036 | 154.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.037 | 218.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.039 | 231.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.068 | 109.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.070 | 154.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.084 | 154.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.087 | 218.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.110 | 154.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.173 | 133.6 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.187 | 154.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.188 | 154.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.205 | 77.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.212 | 109.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.251 | 231.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.256 | 308.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.309 | 231.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.322 | 218.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.345 | 154.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.348 | 308.5 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.351 | 231.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.355 | 154.3 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.357 | 308.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.452 | 308.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.462 | 308.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 0.489 | 231.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.509 | 109.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.533 | 308.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.591 | 308.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
58 | 26 | 26 | 0 | 0 | 0 |
26 | 58 | 26 | 0 | 0 | 0 |
26 | 26 | 58 | 0 | 0 | 0 |
0 | 0 | 0 | 22 | 0 | 0 |
0 | 0 | 0 | 0 | 22 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.9 | -7.4 | -7.4 | 0 | 0 | 0 |
-7.4 | 23.9 | -7.4 | 0 | 0 | 0 |
-7.4 | -7.4 | 23.9 | 0 | 0 | 0 |
0 | 0 | 0 | 45.9 | 0 | 0 |
0 | 0 | 0 | 0 | 45.9 | 0 |
0 | 0 | 0 | 0 | 0 | 45.9 |
Shear Modulus GV19 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.28 |
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 |
KBi2 (mp-23279) | 0.0000 | 0.000 | 2 |
YbPt2 (mp-410) | 0.0000 | 0.000 | 2 |
HoAl2 (mp-391) | 0.0000 | 0.000 | 2 |
ErRh2 (mp-1762) | 0.0000 | 0.000 | 2 |
ErPt2 (mp-480) | 0.0000 | 0.037 | 2 |
Co (mp-1072089) | 0.0000 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Mg_pv |
Final Energy/Atom-2.7765 eV |
Corrected Energy-16.6591 eV
-16.6591 eV = -16.6591 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)