Final Magnetic Moment0.350 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-0.544 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. |
Density6.80 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
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] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.004 | 217.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.011 | 116.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.012 | 348.0 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 0.020 | 270.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.023 | 54.4 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.023 | 246.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.030 | 108.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.032 | 77.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.038 | 191.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.038 | 191.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.039 | 116.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.042 | 246.1 |
GaTe (mp-542812) | <1 0 -1> | <1 0 1> | 0.042 | 304.5 |
Mg (mp-153) | <1 0 0> | <1 1 1> | 0.056 | 66.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.056 | 217.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.061 | 116.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.062 | 300.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.063 | 246.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.071 | 217.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.073 | 348.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.075 | 54.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.078 | 217.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.083 | 348.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 0.084 | 66.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.092 | 217.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.095 | 246.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.095 | 300.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.096 | 154.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.106 | 154.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.121 | 108.8 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.145 | 246.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.148 | 154.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.149 | 304.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.149 | 136.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.156 | 136.7 |
GaTe (mp-542812) | <0 0 1> | <1 0 1> | 0.164 | 304.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.165 | 246.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.165 | 54.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 1> | 0.167 | 304.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.174 | 191.4 |
Te2W (mp-22693) | <1 0 1> | <1 1 1> | 0.186 | 200.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.193 | 300.8 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.198 | 309.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.200 | 300.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.227 | 109.4 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.243 | 246.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.245 | 328.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.254 | 108.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.262 | 246.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.269 | 191.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
156 | 82 | 82 | 0 | 0 | 0 |
82 | 203 | 59 | 0 | 0 | 0 |
82 | 59 | 203 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.6 | -3 | -3 | 0 | 0 | 0 |
-3 | 6.3 | -0.6 | 0 | 0 | 0 |
-3 | -0.6 | 6.3 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV69 GPa |
Bulk Modulus KV112 GPa |
Shear Modulus GR64 GPa |
Bulk Modulus KR112 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.35 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La2Pd2Pb (mp-20301) | 0.1138 | 0.000 | 3 |
Dy2Ni2Sn (mp-1079840) | 0.1434 | 0.000 | 3 |
Er2Ni2Sn (mp-1080713) | 0.1187 | 0.000 | 3 |
Ho2Ni2Sn (mp-1078261) | 0.1100 | 0.000 | 3 |
Tm2Ni2Sn (mp-1095204) | 0.1326 | 0.000 | 3 |
Th3Ge2 (mp-314) | 0.1784 | 0.000 | 2 |
Ta3Ga2 (mp-16756) | 0.1531 | 0.000 | 2 |
Nb3Ga2 (mp-11393) | 0.1436 | 0.000 | 2 |
Hf3Si2 (mp-2105) | 0.2377 | 0.000 | 2 |
Nb3Si2 (mp-1078996) | 0.2872 | 0.023 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ga_d |
Final Energy/Atom-6.8836 eV |
Corrected Energy-68.8364 eV
Uncorrected energy = -68.8364 eV
Corrected energy = -68.8364 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)