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-1.938 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. |
Density3.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.185 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 165.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 165.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 234.7 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 165.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 165.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 234.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 117.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 165.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 165.9 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 165.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 234.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 117.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 165.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 234.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 117.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 165.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 165.9 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 165.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 234.7 |
Si (mp-149) | <1 0 0> | <1 0 0> | 117.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 165.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 165.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 165.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
87 | 60 | 60 | 0 | 0 | 0 |
60 | 87 | 60 | 0 | 0 | 0 |
60 | 60 | 87 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.1 | -11.1 | -11.1 | 0 | 0 | 0 |
-11.1 | 27.1 | -11.1 | 0 | 0 | 0 |
-11.1 | -11.1 | 27.1 | 0 | 0 | 0 |
0 | 0 | 0 | 29.7 | 0 | 0 |
0 | 0 | 0 | 0 | 29.7 | 0 |
0 | 0 | 0 | 0 | 0 | 29.7 |
Shear Modulus GV25 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR69 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy1.15 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.24 | 0.00 | -0.00 |
0.00 | 7.24 | 0.00 |
-0.00 | 0.00 | 7.24 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.89 | 0.00 | -0.00 |
0.00 | 16.89 | 0.00 |
-0.00 | 0.00 | 16.89 |
Polycrystalline dielectric constant
εpoly∞
7.24
|
Polycrystalline dielectric constant
εpoly
16.89
|
Refractive Index n2.69 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgCr2O4 (mvc-10871) | 0.0103 | 1.784 | 3 |
Cu(IrS2)2 (mp-15065) | 0.0098 | 0.000 | 3 |
Mn(CrS2)2 (mp-15974) | 0.0046 | 0.522 | 3 |
Zn(CrS2)2 (mp-4194) | 0.0102 | 0.000 | 3 |
Zn(IrO2)2 (mp-1094005) | 0.0038 | 0.260 | 3 |
Li2TiFe3O8 (mp-850231) | 0.0737 | 0.045 | 4 |
Li2MnV3O8 (mp-774093) | 0.0812 | 0.069 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.0667 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.0612 | 0.223 | 4 |
Li2Ti3CrO8 (mp-771759) | 0.0747 | 0.005 | 4 |
Hf3N4 (mp-755988) | 0.1280 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.1298 | 0.035 | 2 |
In3S4 (mp-556597) | 0.0539 | 0.042 | 2 |
Sn3N4 (mp-16031) | 0.0761 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1131 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3829 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3535 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3547 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3810 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3841 | 6.495 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Cd S |
Final Energy/Atom-5.8612 eV |
Corrected Energy-86.0801 eV
Uncorrected energy = -82.0561 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -86.0801 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)