Final Magnetic Moment13.010 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-2.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2TeO6 + VO2 + TeO2 |
Band Gap1.112 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 319.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 110.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 319.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 255.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 218.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.8 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 320.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 218.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 218.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 218.8 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 192.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 281.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 276.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 281.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 276.6 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 278.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 255.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 166.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 287.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 333.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 319.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 111.2 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 256.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 166.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 276.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 203.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 166.8 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 191.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 203.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 156.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 203.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 166.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 218.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 281.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 278.0 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 156.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 125.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 222.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 276.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 218.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.8 |
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 |
---|---|---|---|
Mn3TeO8 (mp-771471) | 0.2433 | 0.066 | 3 |
Co3TeO8 (mp-868360) | 0.2562 | 0.235 | 3 |
Cr3TeO8 (mp-770187) | 0.1933 | 0.251 | 3 |
Cr3WO8 (mp-773181) | 0.2205 | 0.308 | 3 |
Cr3SbO8 (mp-773170) | 0.1609 | 0.114 | 3 |
V3Cr3(WO8)2 (mp-775969) | 0.1068 | 0.098 | 4 |
Cr3Sn3(SbO8)2 (mp-771431) | 0.1780 | 0.381 | 4 |
Ti3Cr3(SbO8)2 (mp-770891) | 0.1834 | 0.210 | 4 |
Cr3Fe3(TeO8)2 (mp-763448) | 0.1742 | 0.152 | 4 |
Cr3Co3(TeO8)2 (mp-761712) | 0.1512 | 0.079 | 4 |
WO2 (mvc-2118) | 0.3762 | 0.042 | 2 |
MoO2 (mvc-13677) | 0.3924 | 0.078 | 2 |
BiO2 (mvc-15392) | 0.3195 | 0.090 | 2 |
VO2 (mp-715553) | 0.3229 | 0.273 | 2 |
TiO2 (mp-756587) | 0.3486 | 0.112 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: V_pv Cr_pv Te O |
Final Energy/Atom-7.0475 eV |
Corrected Energy-191.2297 eV
Uncorrected energy = -169.1407 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -191.2297 eV
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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)