Final Magnetic Moment7.000 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-2.030 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.904 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3(FeO6)2 + CrO2 + Fe2O3 + Li4CrFe3O8 |
Band Gap0.724 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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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 1> | <1 0 0> | 246.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 295.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 197.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 276.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 49.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 310.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 310.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 233.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 207.3 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 233.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 155.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 147.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 172.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 98.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 310.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 240.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 241.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 49.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 60.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 197.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 155.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 295.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 276.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 172.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 49.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 60.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 120.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 310.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 345.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 246.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 344.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 147.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 300.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 241.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 241.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 246.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 240.7 |
Al (mp-134) | <1 1 0> | <1 1 1> | 233.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771507) | 0.0942 | 0.057 | 3 |
Ca2SnS4 (mp-866943) | 0.1999 | 0.102 | 3 |
Li(CoO2)2 (mp-774239) | 0.1587 | 0.130 | 3 |
TiMn2O4 (mp-554528) | 0.2061 | 0.000 | 3 |
TiMn2O4 (mp-610652) | 0.2034 | 0.000 | 3 |
LiVFeO4 (mp-775811) | 0.1610 | 0.327 | 4 |
LiMnAlO4 (mp-770387) | 0.1289 | 0.060 | 4 |
LiFeCoO4 (mp-761785) | 0.1365 | 0.435 | 4 |
LiMnFeO4 (mp-771755) | 0.0993 | 0.284 | 4 |
LiCrSnO4 (mp-774243) | 0.1455 | 0.088 | 4 |
Fe3O4 (mp-715491) | 0.3563 | 0.017 | 2 |
Fe3O4 (mp-567124) | 0.3633 | 0.017 | 2 |
Fe3O4 (mp-650112) | 0.3493 | 0.060 | 2 |
Fe3O4 (mp-31770) | 0.3468 | 0.017 | 2 |
Fe3O4 (mp-716052) | 0.3748 | 0.781 | 2 |
Li4Co3Ni3(TeO8)2 (mp-762071) | 0.3092 | 0.046 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.3083 | 0.063 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.2784 | 0.055 | 5 |
Li4V3Co3(SbO8)2 (mp-765171) | 0.3167 | 0.237 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.2606 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6627 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6502 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6572 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6569 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6590 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Fe_pv O |
Final Energy/Atom-6.6398 eV |
Corrected Energy-213.9278 eV
Uncorrected energy = -185.9158 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 4.0 atoms) = -7.9960 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -213.9278 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)