Final Magnetic Moment0.322 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-0.299 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density5.52 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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> | <1 0 0> | 200.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 286.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 187.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 135.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 66.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 31.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 62.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 334.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 311.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 133.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 220.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 33.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 237.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 339.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 284.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 157.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 111.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 230.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 334.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 271.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 281.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 156.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 111.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 62.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 311.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 284.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 62.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 204.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 199.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 224.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 66.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 230.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 135.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 178.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.7 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 339.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 211.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 111.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 162.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 237.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 199.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 22.3 |
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 |
---|---|---|---|
ZrGeTe (mp-3208) | 0.6718 | 0.000 | 3 |
HfSiTe (mp-13963) | 0.3048 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.4057 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.6161 | 0.108 | 4 |
CeCdAsO (mp-10316) | 0.6473 | 0.045 | 4 |
SmMnSbO (mp-510488) | 0.5884 | 0.090 | 4 |
NdMnSbO (mp-18755) | 0.6162 | 0.068 | 4 |
CeZnSbO (mp-909296) | 0.6763 | 0.022 | 4 |
FeTe (mp-21273) | 0.1656 | 0.263 | 2 |
VSe (mp-604914) | 0.0423 | 0.122 | 2 |
MnSe (mp-604910) | 0.3395 | 0.109 | 2 |
CuI (mp-22863) | 0.5629 | 0.013 | 2 |
FeSe (mp-1063876) | 0.2551 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Se |
Final Energy/Atom-6.8734 eV |
Corrected Energy-27.4935 eV
-27.4935 eV = -27.4935 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)