Final Magnetic Moment3.943 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-0.035 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. |
Density6.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr5Te8 + 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 |
Topological ClassificationTI*
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SubclassificationSEBR†
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 103.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 237.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 59.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 130.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 251.9 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 189.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 222.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 209.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 104.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 78.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 222.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 281.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 103.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 130.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 135.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 142.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 192.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 315.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 179.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 266.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 286.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 225.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 311.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 296.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 315.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 209.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 237.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 118.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 192.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 148.2 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 209.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 45.1 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 286.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 209.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 135.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 315.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 222.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 52.0 |
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 |
---|---|---|---|
LiNi9S10 (mp-676685) | 0.4194 | 0.095 | 3 |
LiNi9S10 (mp-774863) | 0.3408 | 0.102 | 3 |
LiNiS2 (mp-754727) | 0.6468 | 0.091 | 3 |
TmAgTe2 (mp-12953) | 0.3992 | 0.016 | 3 |
GdAgSe2 (mp-1097028) | 0.4741 | 0.012 | 3 |
MnAs (mp-610) | 0.0869 | 0.034 | 2 |
NiS (mp-594) | 0.0780 | 0.105 | 2 |
NiS (mp-849069) | 0.0716 | 0.105 | 2 |
FeS (mp-2099) | 0.0838 | 0.316 | 2 |
CrTe (mp-1079818) | 0.0597 | 0.194 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv Te |
Final Energy/Atom-6.4332 eV |
Corrected Energy-25.7330 eV
-25.7330 eV = -25.7330 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)