Final Magnetic Moment3.001 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-1.857 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. |
Density1.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.849 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 226.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 286.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 95.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 113.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 286.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 95.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 95.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 113.3 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 226.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 95.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 190.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 144.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 188.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 -1> | 226.5 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 190.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 286.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 286.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 286.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 226.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 190.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 286.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 226.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 95.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 190.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 286.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 286.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 286.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 226.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 95.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 190.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 190.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 190.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 95.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 286.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 286.1 |
WS2 (mp-224) | <1 0 1> | <1 0 -1> | 226.5 |
WS2 (mp-224) | <1 1 1> | <1 0 -1> | 226.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 95.4 |
NaCl (mp-22862) | <1 1 1> | <1 0 -1> | 113.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 286.1 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 144.7 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 95.4 |
Ge (mp-32) | <1 1 1> | <1 0 -1> | 113.3 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 286.1 |
WS2 (mp-224) | <1 0 0> | <1 0 -1> | 226.5 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 226.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 190.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 95.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 190.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.17 | -0.00 | 0.00 |
-0.00 | 2.34 | -0.00 |
0.00 | -0.00 | 2.57 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.59 | -0.00 | 0.04 |
-0.00 | 2.87 | -0.00 |
0.04 | -0.00 | 3.90 |
Polycrystalline dielectric constant
εpoly∞
2.36
|
Polycrystalline dielectric constant
εpoly
3.12
|
Refractive Index n1.54 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2CoCl8 (mp-756318) | 0.1141 | 0.003 | 3 |
Ti(AlCl4)2 (mp-574112) | 0.0987 | 0.034 | 3 |
Al2CoCl8 (mp-540759) | 0.0799 | 0.000 | 3 |
Al2NiCl8 (mp-605912) | 0.1356 | 0.004 | 3 |
Mg(AlCl4)2 (mp-542463) | 0.0865 | 0.000 | 3 |
NaAl3NiCl12 (mp-568785) | 0.4588 | 0.015 | 4 |
SrP2WO8 (mvc-3028) | 0.7472 | 0.106 | 4 |
P3H18RuC6(SO)6 (mp-698364) | 0.7378 | 0.155 | 6 |
P3H18OsC6(SO)6 (mp-698354) | 0.7232 | 0.160 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al V_pv Cl |
Final Energy/Atom-4.2762 eV |
Corrected Energy-94.0754 eV
-94.0754 eV = -94.0754 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)