Final Magnetic Moment7.749 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.306 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.127 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. |
Density5.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2Se3 + 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 234.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 234.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 185.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 288.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 259.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 69.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 210.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 49.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 115.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 160.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 168.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 185.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 234.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 234.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 208.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 37.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 236.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 123.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 120.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 254.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 252.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 160.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 347.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 160.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 168.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 234.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 308.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 185.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 208.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 185.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 115.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 185.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 92.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 236.3 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 210.0 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 236.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.5 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 168.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 236.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 1> | 210.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 183.8 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 210.0 |
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 |
---|---|---|---|
Na3Co2SbO6 (mp-19087) | 0.5377 | 0.000 | 4 |
Na3Ni2SbO6 (mp-971678) | 0.5231 | 0.000 | 4 |
Na3Co2SbO6 (mp-561940) | 0.5415 | 0.098 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.5321 | 0.093 | 4 |
Li5Nb2Co3O10 (mp-771205) | 0.5453 | 0.082 | 4 |
MnP (mp-999516) | 0.0432 | 0.157 | 2 |
LiI (mp-568273) | 0.0660 | 0.036 | 2 |
MgTe (mp-1017510) | 0.0199 | 0.048 | 2 |
NiAs (mp-2347) | 0.0232 | 0.340 | 2 |
HW (mp-1007761) | 0.0203 | 0.082 | 2 |
Eu2CaO3 (mp-756336) | 0.2094 | 0.108 | 3 |
ScAgSe2 (mp-12908) | 0.2302 | 0.000 | 3 |
LiSnS2 (mp-27683) | 0.2059 | 0.080 | 3 |
LiTiTe2 (mp-10189) | 0.2368 | 0.008 | 3 |
TmAgTe2 (mp-12953) | 0.0312 | 0.000 | 3 |
Xe (mp-979286) | 0.5491 | 0.006 | 1 |
Bi (mp-567379) | 0.5809 | 0.047 | 1 |
Sb (mp-632286) | 0.6307 | 0.062 | 1 |
Na (mp-999501) | 0.3342 | 0.129 | 1 |
Te (mp-570459) | 0.7019 | 0.041 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points40 |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se |
Final Energy/Atom-6.8703 eV |
Corrected Energy-27.4813 eV
-27.4813 eV = -27.4813 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)