Final Magnetic Moment2.469 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-1.093 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density5.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 + Cu2O3 + CoTeO4 + O2 |
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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.4 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 246.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 284.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 284.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 160.7 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 181.0 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 284.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 246.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 146.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 185.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 321.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 263.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 211.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 292.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 246.8 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 284.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 158.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 267.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 308.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 263.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 350.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 316.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 308.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 241.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.6 |
YVO4 (mp-19133) | <1 1 0> | <1 -1 0> | 323.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.1 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 264.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 263.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 116.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 275.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 292.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 321.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 308.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 235.9 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 211.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 204.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 185.1 |
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 |
---|---|---|---|
Co5Te3O16 (mp-771479) | 0.3131 | 0.088 | 3 |
NbV3O8 (mp-771572) | 0.3062 | 0.103 | 3 |
Mn5Te3O16 (mp-771603) | 0.3434 | 0.129 | 3 |
NbCo3O8 (mp-761589) | 0.3554 | 0.093 | 3 |
Cr3Sb5O16 (mp-777918) | 0.2489 | 0.125 | 3 |
Fe3Co3(TeO8)2 (mp-761932) | 0.2890 | 0.101 | 4 |
Cr3Sb3(TeO8)2 (mp-775347) | 0.2810 | 0.131 | 4 |
Mn3Cu3(TeO8)2 (mp-763570) | 0.2146 | 0.047 | 4 |
Mn3Nb2Co3O16 (mp-851279) | 0.2879 | 0.079 | 4 |
Mn3Co2Te3O16 (mp-774178) | 0.2723 | 0.132 | 4 |
TiO2 (mp-775938) | 0.5187 | 0.039 | 2 |
TiO2 (mvc-12404) | 0.5281 | 0.061 | 2 |
BiO2 (mvc-5760) | 0.4779 | 0.083 | 2 |
VO2 (mp-715553) | 0.3725 | 0.071 | 2 |
TiO2 (mp-754769) | 0.5072 | 0.052 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co Cu_pv Te O |
Final Energy/Atom-5.3436 eV |
Corrected Energy-145.1043 eV
-145.1043 eV = -128.2456 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.6220 eV (MP Advanced Correction)
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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)