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 / Atom0.160 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.160 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. |
Density6.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg + Os |
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/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
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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] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.005 | 161.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.010 | 143.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.010 | 35.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.010 | 71.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.023 | 92.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.024 | 293.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.027 | 138.5 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.028 | 293.9 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.030 | 130.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.036 | 335.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.036 | 197.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.037 | 161.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.042 | 71.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.046 | 143.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.047 | 17.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.050 | 130.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.055 | 35.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 0.057 | 111.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.059 | 269.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.060 | 125.6 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.064 | 261.3 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.069 | 161.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.071 | 287.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.072 | 215.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.073 | 138.5 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 0> | 0.073 | 261.3 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.079 | 340.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.082 | 98.0 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.082 | 195.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.084 | 161.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.086 | 228.6 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.090 | 74.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.093 | 228.6 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 0.095 | 261.3 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 0.101 | 98.0 |
CsI (mp-614603) | <1 0 0> | <1 1 0> | 0.102 | 184.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.103 | 71.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.104 | 293.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.105 | 293.9 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.105 | 297.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 0.111 | 297.3 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.111 | 184.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.117 | 260.8 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.117 | 287.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.119 | 92.4 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.119 | 138.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.125 | 130.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.126 | 277.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 1 0> | 0.128 | 184.7 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.130 | 269.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
114 | 58 | 83 | 0 | 0 | 0 |
58 | 114 | 83 | 0 | 0 | 0 |
83 | 83 | 92 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
33.8 | 15.9 | -45.3 | 0 | 0 | 0 |
15.9 | 33.8 | -45.3 | 0 | 0 | 0 |
-45.3 | -45.3 | 93.4 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 17.6 |
Shear Modulus GV45 GPa |
Bulk Modulus KV86 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR85 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy11.19 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VSnRh2 (mp-669918) | 0.0946 | 0.011 | 3 |
FeCuPt2 (mp-3702) | 0.0523 | 0.017 | 3 |
MnGaNi2 (mp-1066921) | 0.1696 | 0.305 | 3 |
LiTlPd2 (mp-12716) | 0.0678 | 0.000 | 3 |
TiCdHg2 (mp-11300) | 0.1610 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.4906 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.4666 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.5046 | 0.193 | 4 |
TlPd3 (mp-571030) | 0.0092 | 0.006 | 2 |
Rb3Tc (mp-974774) | 0.0093 | 1.259 | 2 |
TcAg3 (mp-981749) | 0.0063 | 0.594 | 2 |
NaAl3 (mp-976150) | 0.0092 | 0.188 | 2 |
InPd3 (mp-1007664) | 0.0062 | 0.005 | 2 |
K (mp-972981) | 0.3281 | 0.008 | 1 |
Hg (mp-569360) | 0.3562 | 0.001 | 1 |
Eu (mp-1057315) | 0.3689 | 0.000 | 1 |
Pr (mp-1059528) | 0.4153 | 0.010 | 1 |
Pr (mp-1009594) | 0.4119 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Os_pv |
Final Energy/Atom-3.8448 eV |
Corrected Energy-15.3792 eV
-15.3792 eV = -15.3792 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)