Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.213 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.912 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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.004 | 22.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.008 | 166.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.009 | 44.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.012 | 110.5 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 0.012 | 318.3 |
MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 0.012 | 26.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.014 | 44.2 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.019 | 30.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 1> | 0.023 | 185.7 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.023 | 293.4 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.025 | 73.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 0.030 | 318.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 0.032 | 318.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.033 | 176.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.035 | 117.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.035 | 132.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.036 | 110.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.040 | 110.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.041 | 62.2 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.041 | 198.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.043 | 269.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.044 | 117.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.045 | 166.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.045 | 166.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 1> | 0.050 | 212.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.051 | 53.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.056 | 293.4 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.056 | 117.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.057 | 102.7 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.057 | 166.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.058 | 228.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.059 | 88.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.059 | 308.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.059 | 14.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.060 | 293.4 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.060 | 20.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.061 | 53.1 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.062 | 132.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.065 | 103.7 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.067 | 186.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.068 | 269.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.071 | 166.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.072 | 110.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.077 | 287.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.077 | 117.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.082 | 159.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.085 | 308.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.086 | 212.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.086 | 212.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.087 | 212.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
212 | 105 | 105 | 0 | 0 | 0 |
105 | 151 | 114 | 0 | 0 | 0 |
105 | 114 | 151 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 38 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.7 | -3 | -3 | 0 | 0 | 0 |
-3 | 16.9 | -10.7 | 0 | 0 | 0 |
-3 | -10.7 | 16.9 | 0 | 0 | 0 |
0 | 0 | 0 | 11.8 | 0 | 0 |
0 | 0 | 0 | 0 | 26.6 | 0 |
0 | 0 | 0 | 0 | 0 | 26.6 |
Shear Modulus GV45 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH128 GPa |
Elastic Anisotropy1.39 |
Poisson's Ratio0.36 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.60 | 0.00 | 0.00 |
0.00 | 2.46 | 0.00 |
0.00 | 0.00 | 2.46 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.93 | 0.00 | 0.00 |
0.00 | 5.34 | 0.00 |
0.00 | 0.00 | 5.34 |
Polycrystalline dielectric constant
εpoly∞
2.51
|
Polycrystalline dielectric constant
εpoly
5.20
|
Refractive Index n1.58 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiVO4 (mp-690490) | 0.0966 | 0.033 | 3 |
NbCrO4 (mp-690470) | 0.0374 | 0.027 | 3 |
LiV2F6 (mp-559701) | 0.0814 | 0.000 | 3 |
Ga2TeO6 (mp-28931) | 0.0953 | 0.000 | 3 |
FeSbO4 (mp-675127) | 0.0698 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2248 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2338 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2237 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2327 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2176 | 0.065 | 4 |
MnO2 (mp-714975) | 0.0329 | 0.030 | 2 |
IrCl2 (mp-862845) | 0.0286 | 0.475 | 2 |
ZnF2 (mp-1873) | 0.0044 | 0.000 | 2 |
MgH2 (mp-23710) | 0.0289 | 0.000 | 2 |
HfO2 (mp-776532) | 0.0282 | 0.025 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv F |
Final Energy/Atom-4.3653 eV |
Corrected Energy-33.1220 eV
Uncorrected energy = -26.1920 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -33.1220 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)