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-4.320 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.110 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 MauguinPm3m [221] |
Hall-P 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.000 | 200.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.001 | 114.7 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.001 | 114.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.001 | 200.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.001 | 257.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.002 | 46.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.002 | 33.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.002 | 257.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.003 | 28.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.003 | 28.7 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.004 | 46.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.005 | 33.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.005 | 149.1 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.006 | 200.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.007 | 149.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.007 | 187.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.011 | 46.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.013 | 33.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.013 | 187.4 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.015 | 114.7 |
WSe2 (mp-1821) | <1 0 1> | <1 1 0> | 0.018 | 304.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.023 | 28.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.025 | 23.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.026 | 257.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.027 | 164.0 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 0.030 | 114.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.030 | 16.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.031 | 200.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.032 | 93.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.032 | 93.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.040 | 66.2 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.043 | 86.1 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.045 | 265.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.046 | 70.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.047 | 70.3 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.047 | 215.3 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.051 | 200.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.054 | 314.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.063 | 200.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.071 | 210.8 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.092 | 304.5 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.096 | 304.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.096 | 234.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.097 | 93.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.097 | 82.8 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.099 | 187.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.102 | 86.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.109 | 281.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.109 | 66.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.112 | 114.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 17 | 17 | 0 | 0 | 0 |
17 | 233 | 17 | 0 | 0 | 0 |
17 | 17 | 233 | 0 | 0 | 0 |
0 | 0 | 0 | 18 | 0 | 0 |
0 | 0 | 0 | 0 | 18 | 0 |
0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 4.3 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 55.3 | 0 | 0 |
0 | 0 | 0 | 0 | 55.3 | 0 |
0 | 0 | 0 | 0 | 0 | 55.3 |
Shear Modulus GV54 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy4.97 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.26 | 0.00 | 0.00 |
0.00 | 2.26 | 0.00 |
0.00 | 0.00 | 2.26 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.38 | 0.00 | 0.00 |
0.00 | 8.38 | 0.00 |
0.00 | 0.00 | 8.38 |
Polycrystalline dielectric constant
εpoly∞
2.26
|
Polycrystalline dielectric constant
εpoly
8.38
|
Refractive Index n1.50 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrZnF6 (mp-1025509) | 0.0059 | 0.000 | 3 |
ZrFeF6 (mp-608332) | 0.0056 | 0.276 | 3 |
ZrCoF6 (mp-555491) | 0.0027 | 0.116 | 3 |
ZrTiF6 (mp-16548) | 0.0205 | 0.019 | 3 |
ZrFeF6 (mp-554971) | 0.0056 | 0.276 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6771 | 0.236 | 4 |
CdPd(CN)6 (mp-606650) | 0.6133 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.7024 | 0.307 | 4 |
TaF3 (mp-8338) | 0.0000 | 0.498 | 2 |
UO3 (mp-375) | 0.0000 | 0.000 | 2 |
C3N (mp-1014214) | 0.0000 | 4.412 | 2 |
Pd3N (mp-999294) | 0.0000 | 0.362 | 2 |
NbF3 (mp-1795) | 0.0000 | 0.246 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv F |
Final Energy/Atom-6.9687 eV |
Corrected Energy-27.8746 eV
-27.8746 eV = -27.8746 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)