Final Magnetic Moment0.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.394 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
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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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 1> | 211.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 208.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 308.5 |
C (mp-48) | <1 1 1> | <0 1 0> | 234.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 196.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 224.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 224.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 252.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 282.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 168.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 140.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 56.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 318.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 227.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 252.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 211.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 181.8 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 224.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 281.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 224.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 140.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 318.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 282.1 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 211.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 168.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 140.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 56.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 112.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 45.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 227.3 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 282.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 308.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 281.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 252.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 -1> | 318.2 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 1> | 282.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 196.3 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 1> | 282.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 -1> | 271.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 181.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 224.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 196.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 281.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 196.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 136.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 224.3 |
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 |
---|---|---|---|
Cr2CoTe4 (mp-1025239) | 0.2343 | 0.045 | 3 |
Co2NiSe4 (mp-1025190) | 0.3099 | 0.009 | 3 |
Co(NiSe2)2 (mp-1025318) | 0.3148 | 0.031 | 3 |
Ti(VTe2)2 (mp-1025282) | 0.3193 | 0.138 | 3 |
Co(RhSe2)2 (mp-1078249) | 0.2280 | 0.053 | 3 |
NaZrCuTe3 (mp-505173) | 0.7290 | 0.000 | 4 |
Ni3Se4 (mp-573) | 0.1606 | 0.032 | 2 |
Co27Se32 (mp-684829) | 0.5112 | 0.055 | 2 |
Co17Se20 (mp-685129) | 0.5477 | 0.059 | 2 |
Co3Se4 (mp-11800) | 0.2363 | 0.018 | 2 |
Co3Se4 (mp-569023) | 0.2507 | 0.018 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Rh_pv |
Final Energy/Atom-5.3349 eV |
Corrected Energy-37.3446 eV
-37.3446 eV = -37.3446 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)