Final Magnetic Moment4.009 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-1.736 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2CrCl4 + CrCl3 + Cr |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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) | <0 0 1> | <0 0 1> | 330.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 137.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 320.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 197.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 328.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 79.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 274.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 137.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 316.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 188.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 328.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 316.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 237.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 274.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 330.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 276.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 228.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 158.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 188.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 188.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 47.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 320.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 330.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 320.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 228.6 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 236.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 262.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 45.7 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 276.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 316.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 330.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 236.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 141.6 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 158.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 228.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 330.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 228.6 |
BN (mp-984) | <1 0 0> | <1 0 0> | 228.6 |
BN (mp-984) | <1 0 1> | <1 0 1> | 328.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 79.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 320.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 197.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 141.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 276.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 158.3 |
Au (mp-81) | <1 1 0> | <1 0 0> | 228.6 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 79.2 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Cr_pv Cl |
Final Energy/Atom-4.5981 eV |
Corrected Energy-49.6653 eV
Uncorrected energy = -45.9813 eV
Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV
Corrected energy = -49.6653 eV
|
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)