Final Magnetic Moment3.000 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-1.687 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2CoCl8 |
Band Gap0.336 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 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 112.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 93.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 93.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 187.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 280.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 224.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 224.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 224.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 224.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 224.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 187.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 93.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 112.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 280.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 187.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 224.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 93.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 224.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 224.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 224.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 93.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 187.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 280.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 280.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 280.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 224.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 93.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 187.2 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 187.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 224.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 93.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 224.4 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 187.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 141.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 224.4 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 280.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 280.8 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 224.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 224.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 280.8 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2VCl8 (mp-568443) | 0.1141 | 0.060 | 3 |
Ti(AlCl4)2 (mp-574112) | 0.1295 | 0.034 | 3 |
Al2CoCl8 (mp-540759) | 0.0839 | 0.000 | 3 |
Al2NiCl8 (mp-605912) | 0.1375 | 0.000 | 3 |
Ti(AlBr4)2 (mp-541826) | 0.1571 | 0.064 | 3 |
NaAl3NiCl12 (mp-568785) | 0.4375 | 0.000 | 4 |
SrP2WO8 (mvc-3028) | 0.7438 | 0.107 | 4 |
P3H18RuC6(SO)6 (mp-698364) | 0.7380 | 0.153 | 6 |
P3H18OsC6(SO)6 (mp-698354) | 0.7232 | 0.158 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Co Cl |
Final Energy/Atom-3.9265 eV |
Corrected Energy-96.2074 eV
Uncorrected energy = -86.3834 eV
Composition-based energy adjustment (-0.614 eV/atom x 16.0 atoms) = -9.8240 eV
Corrected energy = -96.2074 eV
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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)