Final Magnetic Moment0.003 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-0.322 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. |
Density7.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.000 | 212.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.000 | 212.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.004 | 169.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.004 | 48.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.008 | 144.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.014 | 136.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.014 | 212.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.017 | 192.6 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.018 | 306.6 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.025 | 108.8 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.032 | 192.6 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.034 | 306.6 |
WSe2 (mp-1821) | <1 0 1> | <1 1 1> | 0.038 | 256.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.041 | 306.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.046 | 306.6 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.046 | 306.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.046 | 144.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.047 | 192.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.051 | 192.6 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.053 | 144.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.053 | 272.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.057 | 340.7 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.060 | 212.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.066 | 170.3 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.066 | 272.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.066 | 136.3 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.071 | 272.0 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.076 | 170.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.077 | 144.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.079 | 306.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.086 | 192.6 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.087 | 192.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.092 | 296.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.100 | 127.3 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.108 | 272.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.109 | 238.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.111 | 272.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.112 | 192.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 0.120 | 272.0 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.122 | 212.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.122 | 306.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.124 | 34.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.125 | 212.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.128 | 136.3 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.131 | 306.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.132 | 306.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 1> | 0.134 | 128.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.141 | 272.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.151 | 339.3 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.155 | 238.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 92 | 92 | 0 | 0 | 0 |
92 | 166 | 126 | 0 | 0 | 0 |
92 | 126 | 166 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.3 | -3.2 | -3.2 | 0 | 0 | 0 |
-3.2 | 15.2 | -9.8 | 0 | 0 | 0 |
-3.2 | -9.8 | 15.2 | 0 | 0 | 0 |
0 | 0 | 0 | 91.4 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Shear Modulus GV24 GPa |
Bulk Modulus KV123 GPa |
Shear Modulus GR20 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH122 GPa |
Elastic Anisotropy0.94 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.1440 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2089 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.2607 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.2972 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.2614 | 0.063 | 3 |
MnSn2 (mp-1077425) | 0.0661 | 0.136 | 2 |
Th2Pd (mp-1148) | 0.0533 | 0.000 | 2 |
Hf2Ni (mp-861) | 0.0589 | 0.005 | 2 |
FeSn2 (mp-22752) | 0.0581 | 0.115 | 2 |
FeSn2 (mp-1077439) | 0.0619 | 0.115 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ni_pv |
Final Energy/Atom-7.9468 eV |
Corrected Energy-47.6806 eV
-47.6806 eV = -47.6806 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)