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-3.659 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.013 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKAlF4 |
Band Gap6.940 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.001 | 182.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.001 | 182.2 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 0.002 | 227.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.002 | 236.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.003 | 26.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.003 | 209.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.005 | 52.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.008 | 131.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.008 | 131.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.009 | 322.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.010 | 131.2 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 0.011 | 83.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.013 | 209.9 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.016 | 136.7 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.017 | 128.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.017 | 332.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.018 | 131.2 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.018 | 183.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 0> | 0.020 | 318.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.020 | 318.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.020 | 209.9 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.020 | 166.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.021 | 322.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 0> | 0.021 | 182.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.022 | 193.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 0.023 | 322.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.023 | 131.2 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.024 | 157.7 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.025 | 157.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.029 | 105.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.032 | 225.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 0.032 | 83.1 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.032 | 318.9 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.033 | 318.9 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.035 | 225.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.039 | 96.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.039 | 128.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.041 | 131.2 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 0.042 | 322.1 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.042 | 131.2 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.042 | 182.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.042 | 182.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.043 | 236.2 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.043 | 182.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.044 | 225.5 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.044 | 322.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.046 | 332.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.046 | 236.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.047 | 157.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.048 | 322.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
92 | 33 | 17 | 0 | 0 | 0 |
33 | 92 | 17 | 0 | 0 | 0 |
17 | 17 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 3 | 0 | 0 |
0 | 0 | 0 | 0 | 3 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.7 | -4.3 | -1.5 | 0 | 0 | 0 |
-4.3 | 12.7 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 10.9 | 0 | 0 | 0 |
0 | 0 | 0 | 315.2 | 0 | 0 |
0 | 0 | 0 | 0 | 315.2 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Shear Modulus GV30 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy15.88 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.98 | 0.00 | 0.00 |
0.00 | 1.98 | 0.00 |
0.00 | 0.00 | 1.94 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.04 | 0.00 | 0.00 |
0.00 | 9.04 | 0.00 |
0.00 | 0.00 | 8.57 |
Polycrystalline dielectric constant
εpoly∞
1.96
|
Polycrystalline dielectric constant
εpoly
8.88
|
Refractive Index n1.40 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Al F |
Final Energy/Atom-5.4158 eV |
Corrected Energy-64.9900 eV
-64.9900 eV = -64.9900 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)