Final Magnetic Moment0.019 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.484 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.093 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. |
Density5.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoSi + AlCo |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 48.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 193.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 235.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 136.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 213.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 193.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 300.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 168.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 245.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 112.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 280.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 247.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 370.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 112.3 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 157.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 314.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 136.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 165.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 78.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 223.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 213.3 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 269.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 269.4 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 109.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 157.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 168.4 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 134.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 280.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 101.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 134.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 33.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | 207.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 257.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 258.2 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 235.7 |
Al (mp-134) | <1 1 0> | <1 0 1> | 214.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 370.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 193.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 269.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 123.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 224.5 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 273.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 148.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 224.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 56.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 78.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 101.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 134.7 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaSb (mp-684664) | 0.4934 | 0.201 | 2 |
AlFe (mp-985578) | 0.5415 | 1.091 | 2 |
TmCd2 (mp-1008673) | 0.5983 | 0.419 | 2 |
CeCd2 (mp-622107) | 0.4368 | 0.435 | 2 |
Ti3Ga (mp-672250) | 0.5295 | 0.529 | 2 |
NaLi2As (mp-1014873) | 0.5697 | 0.489 | 3 |
LiMg2Al (mp-1015814) | 0.6924 | 0.321 | 3 |
Li2YAl (mp-1014462) | 0.7334 | 0.299 | 3 |
LiFeAs (mp-1018785) | 0.5670 | 0.528 | 3 |
He (mp-754382) | 0.5636 | 0.004 | 1 |
Si (mp-34) | 0.5175 | 0.304 | 1 |
Ba (mp-605790) | 0.5265 | 0.194 | 1 |
Sr (mp-19858) | 0.5181 | 0.222 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points63 |
U Values-- |
PseudopotentialsVASP PAW: Al Co Si |
Final Energy/Atom-5.3645 eV |
Corrected Energy-21.4580 eV
-21.4580 eV = -21.4580 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)