Final Magnetic Moment0.900 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.267 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaBr2 + La |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 310.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 192.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 177.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 280.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.5 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 236.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.2 |
C (mp-48) | <1 0 1> | <0 0 1> | 340.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 221.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 310.5 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 310.5 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 295.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 280.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 280.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 310.5 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 236.6 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 266.2 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 131.8 |
C (mp-48) | <0 0 1> | <0 0 1> | 133.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 236.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 44.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 221.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 207.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 221.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 103.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 295.7 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 310.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 310.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 310.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 59.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 295.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 103.5 |
Si (mp-149) | <1 1 0> | <0 0 1> | 295.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 73.9 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 266.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 118.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 251.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 221.8 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 236.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 310.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 236.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 221.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 369.7 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 221.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 266.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 310.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 369.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 12 | 1 | 1 | 0 | 0 |
12 | 37 | 1 | -1 | 0 | 0 |
1 | 1 | 4 | 0 | 0 | 0 |
1 | -1 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 1 |
0 | 0 | 0 | 0 | 1 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31.7 | -10.9 | -8 | -47.3 | 0 | 0 |
-10.9 | 31.7 | -8 | 47.3 | 0 | 0 |
-8 | -8 | 263.2 | 0 | 0 | 0 |
-47.3 | 47.3 | 0 | 1873.6 | 0 | 0 |
0 | 0 | 0 | 0 | 1873.6 | -94.5 |
0 | 0 | 0 | 0 | -94.5 | 85.2 |
Shear Modulus GV7 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR4 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy26.97 |
Poisson's Ratio0.28 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Br |
Final Energy/Atom-4.5538 eV |
Corrected Energy-18.2152 eV
-18.2152 eV = -18.2152 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)