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 OrderingNM |
Formation Energy / Atom-2.162 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.707 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 1 0> | 162.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 114.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 198.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 198.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 198.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 198.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 198.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 162.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 229.0 |
Al (mp-134) | <1 1 1> | <1 1 1> | 198.4 |
C (mp-66) | <1 1 0> | <1 1 0> | 162.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 198.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 229.0 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 229.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 114.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 162.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 114.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 162.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 198.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 114.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 162.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 229.0 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 162.0 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 198.4 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 198.4 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 229.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 114.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 198.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 162.0 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 162.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 162.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 114.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 162.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 114.5 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 198.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 162.0 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 198.4 |
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) |
||
---|---|---|
6.36 | 0.00 | 0.00 |
0.00 | 6.36 | -0.00 |
0.00 | -0.00 | 6.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.82 | 0.00 | 0.00 |
0.00 | 15.82 | -0.00 |
0.00 | -0.00 | 15.82 |
Polycrystalline dielectric constant
εpoly∞
6.36
|
Polycrystalline dielectric constant
εpoly
15.82
|
Refractive Index n2.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe(NiO2)2 (mp-640147) | 0.0005 | 0.010 | 3 |
Er2CdS4 (mp-3041) | 0.0020 | 0.000 | 3 |
Mg(ScSe2)2 (mp-1001019) | 0.0032 | 0.002 | 3 |
Tm2CdSe4 (mp-14620) | 0.0040 | 0.007 | 3 |
Cr2CuS4 (mp-22803) | 0.0016 | 0.157 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1213 | 0.000 | 4 |
Li2V3CrO8 (mp-853131) | 0.1381 | 0.032 | 4 |
Li2NbV3O8 (mp-774016) | 0.1554 | 0.006 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1624 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.1557 | 0.223 | 4 |
Co3Se4 (mp-20456) | 0.0181 | 0.000 | 2 |
Hf3N4 (mp-755988) | 0.0056 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.0077 | 0.035 | 2 |
Si3N4 (mp-2075) | 0.0191 | 0.147 | 2 |
Ge3N4 (mp-476) | 0.0107 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3549 | 0.014 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3658 | 0.054 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3450 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3661 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3550 | 6.495 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7440 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7482 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7420 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sc_sv S |
Final Energy/Atom-6.1836 eV |
Corrected Energy-90.5950 eV
Uncorrected energy = -86.5710 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -90.5950 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)