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-2.793 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. |
Density2.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.583 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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.003 | 307.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.007 | 115.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.009 | 82.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.011 | 244.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.016 | 99.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.021 | 207.3 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.022 | 136.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.025 | 244.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.025 | 269.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.030 | 54.4 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.032 | 148.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.033 | 136.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.035 | 108.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.039 | 163.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.039 | 217.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.041 | 136.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.043 | 217.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.046 | 76.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.047 | 115.4 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.052 | 299.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.052 | 299.1 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.052 | 99.2 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.052 | 299.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.055 | 244.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.058 | 244.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.059 | 41.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.062 | 153.8 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.067 | 115.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.067 | 192.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.074 | 299.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.075 | 271.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.075 | 207.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 0.077 | 99.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 0.079 | 198.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.079 | 99.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.083 | 163.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.086 | 82.9 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.087 | 307.7 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.090 | 136.0 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.093 | 190.4 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 0.094 | 247.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.096 | 99.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.097 | 326.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.099 | 307.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.101 | 299.1 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.105 | 136.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.105 | 198.3 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.106 | 148.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.107 | 190.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.110 | 163.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 25 | 25 | 0 | 0 | 0 |
25 | 41 | 29 | 0 | 0 | 0 |
25 | 29 | 41 | 0 | 0 | 0 |
0 | 0 | 0 | 30 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.1 | -8.4 | -8.4 | 0 | 0.0 | -0.0 |
-8.4 | 50.9 | -30.9 | 0 | -0.0 | 0.0 |
-8.4 | -30.9 | 50.9 | 0 | -0.0 | 0.0 |
0 | 0 | 0 | 33.1 | 0 | 0 |
0.0 | -0.0 | -0.0 | 0 | 87.7 | -0.0 |
-0.0 | 0.0 | 0.0 | 0 | -0.0 | 87.7 |
Shear Modulus GV15 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR11 GPa |
Bulk Modulus KR33 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy1.53 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.81 | 0.00 | 0.00 |
0.00 | 2.70 | 0.00 |
0.00 | 0.00 | 2.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.32 | 0.00 | 0.00 |
0.00 | 7.59 | 0.00 |
0.00 | 0.00 | 7.59 |
Polycrystalline dielectric constant
εpoly∞
2.74
|
Polycrystalline dielectric constant
εpoly
7.16
|
Refractive Index n1.65 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-690490) | 0.0616 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.0537 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0746 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0841 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.1013 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2145 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2246 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2309 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2388 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2088 | 0.065 | 4 |
PbCl2 (mp-862871) | 0.0400 | 0.000 | 2 |
RhI2 (mp-862601) | 0.0289 | 0.146 | 2 |
ZnF2 (mp-1873) | 0.0460 | 0.000 | 2 |
MgF2 (mp-1249) | 0.0210 | 0.000 | 2 |
GeO2 (mp-470) | 0.0461 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cl |
Final Energy/Atom-4.2951 eV |
Corrected Energy-28.2263 eV
Uncorrected energy = -25.7703 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -28.2263 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)