Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.646 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.784 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCr2O4 |
Band Gap2.854 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 1 0> | <1 0 0> | 216.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 288.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.9 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 249.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 288.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 144.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 203.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 216.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 288.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 203.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 203.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 288.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 72.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 124.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 72.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 102.0 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 124.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 288.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 288.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 288.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 72.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 102.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 72.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 102.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 216.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 144.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 102.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 124.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 144.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 288.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 124.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 288.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 288.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 216.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 288.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 124.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 72.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 288.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 288.4 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 0> | 216.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 216.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 288.4 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 203.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 288.4 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.44 | 0.00 | 0.00 |
0.00 | 4.44 | -0.00 |
0.00 | -0.00 | 4.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.15 | 0.00 | 0.00 |
0.00 | 9.15 | -0.00 |
0.00 | -0.00 | 9.15 |
Polycrystalline dielectric constant
εpoly∞
4.44
|
Polycrystalline dielectric constant
εpoly
9.15
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg(CuO2)2 (mvc-4609) | 0.0075 | 0.096 | 3 |
Cr2CoO4 (mp-24868) | 0.0125 | 0.000 | 3 |
MgCr2O4 (mvc-10871) | 0.0031 | 1.784 | 3 |
Mn(CrS2)2 (mp-15974) | 0.0088 | 0.522 | 3 |
Mg(GaO2)2 (mp-4590) | 0.0037 | 0.007 | 3 |
Li2TiFe3O8 (mp-850231) | 0.0696 | 0.045 | 4 |
Li2MnV3O8 (mp-774093) | 0.0768 | 0.069 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.0611 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.0575 | 0.223 | 4 |
Li2Ti3CrO8 (mp-771759) | 0.0632 | 0.005 | 4 |
Hf3N4 (mp-755988) | 0.1406 | 0.016 | 2 |
In3S4 (mp-556597) | 0.0668 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1380 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.0889 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1259 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3858 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3560 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3579 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3844 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3888 | 6.495 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Mg_pv Cr_pv O |
Final Energy/Atom-7.4835 eV |
Corrected Energy-118.2616 eV
Uncorrected energy = -104.7696 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -118.2616 eV
|
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)