Final Magnetic Moment0.001 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-0.472 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. |
Density6.20 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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 0.000 | 198.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.002 | 79.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 0.007 | 158.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.009 | 63.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.009 | 100.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.011 | 39.6 |
InP (mp-20351) | <1 1 1> | <1 0 1> | 0.012 | 123.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.014 | 159.3 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.016 | 109.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.017 | 159.3 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.017 | 63.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.019 | 71.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 0.021 | 123.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 0.023 | 96.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.032 | 229.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.039 | 33.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.044 | 246.2 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 0.056 | 206.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.058 | 142.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.059 | 63.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.059 | 123.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.061 | 178.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.062 | 123.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.065 | 71.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.066 | 123.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.076 | 229.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 0.076 | 100.7 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.084 | 123.1 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.089 | 205.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.090 | 268.5 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 0.092 | 198.2 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 1> | 0.093 | 123.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.095 | 156.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.096 | 88.5 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.097 | 123.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 0.097 | 15.8 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.102 | 100.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.104 | 190.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.105 | 87.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 1> | 0.120 | 123.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.122 | 103.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.125 | 134.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.125 | 63.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 1> | 0.138 | 260.6 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.138 | 134.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.145 | 71.4 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.149 | 178.3 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.151 | 89.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.155 | 71.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 0.158 | 219.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
200 | 58 | 82 | 0 | 0 | 0 |
58 | 200 | 82 | 0 | 0 | 0 |
82 | 82 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 105 | 0 | 0 |
0 | 0 | 0 | 0 | 105 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -0.8 | -2.4 | 0 | 0 | 0 |
-0.8 | 6.2 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 7.4 | 0 | 0 | 0 |
0 | 0 | 0 | 9.5 | 0 | 0 |
0 | 0 | 0 | 0 | 9.5 | 0 |
0 | 0 | 0 | 0 | 0 | 21.3 |
Shear Modulus GV76 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR67 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1112 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0469 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0026 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0389 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0133 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2142 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3595 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4009 | 0.193 | 4 |
Sm3Dy (mp-978906) | 0.0001 | 0.016 | 2 |
BaTh3 (mp-984796) | 0.0002 | 0.374 | 2 |
CeDy3 (mp-984779) | 0.0005 | 0.083 | 2 |
PmDy3 (mp-973881) | 0.0004 | 0.022 | 2 |
MgSi (mp-1073705) | 0.0006 | 0.229 | 2 |
As (mp-1096826) | 0.0022 | 0.558 | 1 |
Xe (mp-611517) | 0.0026 | 0.006 | 1 |
Eu (mp-623532) | 0.0026 | 0.035 | 1 |
He (mp-614456) | 0.0026 | 0.008 | 1 |
Au (mp-81) | 0.0026 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ga_d |
Final Energy/Atom-5.9334 eV |
Corrected Energy-11.8669 eV
-11.8669 eV = -11.8669 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)