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-0.101 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. |
Density6.82 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.007 | 283.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 0.007 | 289.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.007 | 70.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.009 | 283.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.015 | 283.6 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.018 | 141.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.026 | 184.5 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.030 | 138.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.030 | 322.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.032 | 184.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.032 | 184.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.033 | 262.6 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 0.034 | 253.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.042 | 141.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.045 | 283.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.046 | 230.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 0.056 | 212.7 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.059 | 283.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 0.063 | 131.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.064 | 141.8 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 0.067 | 131.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.067 | 328.3 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.068 | 230.7 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.070 | 262.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.070 | 65.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.070 | 184.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.073 | 276.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.073 | 212.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.079 | 184.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.082 | 283.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 1 1> | 0.083 | 214.1 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 1> | 0.083 | 253.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.084 | 276.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.084 | 184.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.085 | 230.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.086 | 253.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 0.087 | 197.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 1> | 0.089 | 214.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.093 | 253.7 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 0.093 | 283.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.093 | 262.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.097 | 322.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.100 | 262.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.106 | 230.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 0.107 | 214.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.110 | 212.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.115 | 70.9 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 1> | 0.115 | 214.1 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 0.115 | 230.7 |
ZnO (mp-2133) | <1 0 1> | <0 1 1> | 0.116 | 80.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
67 | 21 | 27 | 0 | 0 | 0 |
21 | 50 | 27 | 0 | 0 | 0 |
27 | 27 | 47 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.7 | -2.8 | -9.6 | 0 | 0 | 0 |
-2.8 | 29.6 | -15.5 | 0 | 0 | 0 |
-9.6 | -15.5 | 35.5 | 0 | 0 | 0 |
0 | 0 | 0 | 134.9 | 0 | 0 |
0 | 0 | 0 | 0 | 73.2 | 0 |
0 | 0 | 0 | 0 | 0 | 77.6 |
Shear Modulus GV13 GPa |
Bulk Modulus KV35 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR35 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH35 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.34 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Co |
Final Energy/Atom-5.5805 eV |
Corrected Energy-89.2879 eV
-89.2879 eV = -89.2879 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)