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-0.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.117 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgClO4 |
Band Gap2.455 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
CdS (mp-672) | <1 1 0> | <1 1 0> | 152.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 228.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 53.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 228.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 215.7 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 323.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 280.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 269.7 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 269.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 269.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 93.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 269.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 215.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 228.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 269.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 269.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 269.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 323.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 93.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 76.3 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 93.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 107.9 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 107.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 152.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 305.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 269.7 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 269.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 269.7 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 305.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 269.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 228.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 215.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 228.8 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 269.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 53.9 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 269.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 152.5 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 305.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 269.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 269.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 152.5 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 305.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 269.7 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 280.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 215.7 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 228.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
-4 | 27 | 27 | 0 | 0 | 0 |
27 | -4 | 27 | 0 | 0 | 0 |
27 | 27 | -4 | 0 | 0 | 0 |
0 | 0 | 0 | 14 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-15.1 | 17.5 | 17.5 | 0 | 0 | 0 |
17.5 | -15.1 | 17.5 | 0 | 0 | 0 |
17.5 | 17.5 | -15.1 | 0 | 0 | 0 |
0 | 0 | 0 | 72.8 | 0 | 0 |
0 | 0 | 0 | 0 | 72.8 | 0 |
0 | 0 | 0 | 0 | 0 | 72.8 |
Shear Modulus GV2 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy-4.81 |
Poisson's Ratio-0.05 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Cl O |
Final Energy/Atom-3.9200 eV |
Corrected Energy-26.3293 eV
-26.3293 eV = -23.5202 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
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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)