Final Magnetic Moment0.001 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-3.067 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. |
Density2.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.025 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 62.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 88.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 311.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 264.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 187.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 311.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 176.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 108.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 249.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 311.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 88.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 88.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 311.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 311.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 311.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 108.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 311.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 249.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 264.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 249.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 311.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 264.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 311.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 311.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 176.4 |
BN (mp-984) | <1 1 0> | <1 0 0> | 311.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 187.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 176.4 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 264.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 311.8 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 108.0 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 249.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 311.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 311.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 88.2 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 187.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 62.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 249.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 311.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 62.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 88.2 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 311.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 311.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 88.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 187.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 62.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 62.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
40 | 10 | 10 | 0 | 0 | 0 |
10 | 40 | 10 | 0 | 0 | 0 |
10 | 10 | 40 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
27.8 | -5.5 | -5.5 | 0 | 0 | 0 |
-5.5 | 27.8 | -5.5 | 0 | 0 | 0 |
-5.5 | -5.5 | 27.8 | 0 | 0 | 0 |
0 | 0 | 0 | 130.8 | 0 | 0 |
0 | 0 | 0 | 0 | 130.8 | 0 |
0 | 0 | 0 | 0 | 0 | 130.8 |
Shear Modulus GV11 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy0.57 |
Poisson's Ratio0.28 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.67 | -0.00 | 0.00 |
-0.00 | 1.67 | -0.00 |
0.00 | -0.00 | 1.67 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.35 | -0.00 | 0.00 |
-0.00 | 3.34 | -0.00 |
0.00 | -0.00 | 3.34 |
Polycrystalline dielectric constant
εpoly∞
1.67
|
Polycrystalline dielectric constant
εpoly
3.35
|
Refractive Index n1.29 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AgPF6 (mp-34418) | 0.1933 | 0.000 | 3 |
AgAsF6 (mp-37153) | 0.0807 | 0.000 | 3 |
NaTeO6 (mp-1079529) | 0.4425 | 0.592 | 3 |
NaAsF6 (mp-1087215) | 0.2589 | 0.002 | 3 |
NaPH6 (mp-1094092) | 0.1501 | 0.098 | 3 |
FePb2(CN)6 (mp-21239) | 0.7461 | 0.127 | 4 |
RhF6 (mp-1025250) | 0.3643 | 0.000 | 2 |
RuF6 (mp-1025168) | 0.3589 | 0.000 | 2 |
ReF6 (mp-1025374) | 0.3666 | 0.000 | 2 |
TcF6 (mp-1025373) | 0.3568 | 0.000 | 2 |
MoF6 (mp-558836) | 0.4191 | 0.005 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.7468 | 0.203 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv P F |
Final Energy/Atom-4.9737 eV |
Corrected Energy-39.7892 eV
-39.7892 eV = -39.7892 eV (uncorrected energy)
|
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)