Final Magnetic Moment0.105 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.990 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.381 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 ToCrSnSbO6 + CrO2 + SnO2 |
Band Gap0.674 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> | 99.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 288.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 232.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 232.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 115.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 288.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 298.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 165.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 132.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 288.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 132.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 172.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 165.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 232.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 299.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 165.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 230.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 288.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 172.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 232.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 33.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 99.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 298.6 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 230.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 132.7 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 165.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 132.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 33.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 172.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 365.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 265.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 265.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 265.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 298.6 |
Mg (mp-153) | <0 0 1> | <1 -1 0> | 173.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 99.7 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 132.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 165.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 232.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 299.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 299.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 132.7 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 266.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 265.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 265.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 232.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 165.9 |
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 |
---|---|---|---|
Ti5Mn3O16 (mp-776807) | 0.2215 | 0.095 | 3 |
Cr5Sb3O16 (mp-771524) | 0.2147 | 0.111 | 3 |
MnCr3O8 (mp-764180) | 0.2186 | 0.091 | 3 |
Mn3Cr5O16 (mp-773259) | 0.1983 | 0.077 | 3 |
Cr3SbO8 (mp-773170) | 0.1254 | 0.114 | 3 |
Mn3Cr3(SbO8)2 (mp-780598) | 0.1255 | 0.066 | 4 |
Ti3Fe3(SbO8)2 (mp-764329) | 0.1512 | 0.358 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.1534 | 0.082 | 4 |
Cr3Co3(TeO8)2 (mp-761712) | 0.1527 | 0.079 | 4 |
V3Cr3(SbO8)2 (mp-776725) | 0.1432 | 0.118 | 4 |
BiO2 (mvc-15392) | 0.3086 | 0.090 | 2 |
MnO2 (mp-773240) | 0.3187 | 0.030 | 2 |
VO2 (mp-715553) | 0.2658 | 0.273 | 2 |
TiO2 (mp-756587) | 0.2558 | 0.112 | 2 |
CoO2 (mp-769849) | 0.3160 | 0.068 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Sn_d Sb O |
Final Energy/Atom-6.3757 eV |
Corrected Energy-170.0053 eV
Uncorrected energy = -153.0163 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Corrected energy = -170.0053 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)