Final Magnetic Moment0.007 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-0.284 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. |
Density9.44 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 MauguinImm2 [44] |
HallI 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.013 | 305.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.016 | 98.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.022 | 172.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 0.028 | 251.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.040 | 194.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.048 | 133.0 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 0.048 | 270.4 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.057 | 212.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 0.061 | 308.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.062 | 212.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.071 | 199.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.073 | 252.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.074 | 172.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.074 | 172.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.077 | 172.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.077 | 39.9 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 0.085 | 270.4 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.106 | 132.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.106 | 146.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.110 | 252.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 0.112 | 221.2 |
Al2O3 (mp-1143) | <1 1 1> | <0 1 0> | 0.115 | 221.2 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.116 | 126.1 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 0.122 | 270.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.142 | 172.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.143 | 93.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 0.146 | 270.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.146 | 168.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.153 | 146.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 0.157 | 139.7 |
Fe2O3 (mp-24972) | <1 1 0> | <0 1 0> | 0.164 | 122.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.165 | 226.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.167 | 252.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.170 | 106.4 |
Al2O3 (mp-1143) | <1 1 0> | <0 1 0> | 0.173 | 221.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.181 | 133.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.182 | 221.2 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.185 | 98.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.186 | 98.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.190 | 168.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.194 | 53.2 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.195 | 199.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.201 | 147.5 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.202 | 93.1 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.204 | 79.8 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.208 | 53.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.209 | 119.7 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.212 | 252.6 |
Ge (mp-32) | <1 1 0> | <0 1 1> | 0.213 | 139.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.215 | 308.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
305 | 121 | 119 | 0 | 0 | 0 |
121 | 346 | 92 | 0 | 0 | 0 |
119 | 92 | 321 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 86 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1.1 | -1.2 | 0 | 0 | 0 |
-1.1 | 3.4 | -0.6 | 0 | 0 | 0 |
-1.2 | -0.6 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.6 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV87 GPa |
Bulk Modulus KV182 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR182 GPa |
Shear Modulus GVRH85 GPa |
Bulk Modulus KVRH182 GPa |
Elastic Anisotropy0.26 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2933 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1163 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3405 | 0.193 | 4 |
VPt (mp-1017531) | 0.0867 | 0.000 | 2 |
Mg2Sn (mp-1094236) | 0.0867 | 0.159 | 2 |
YMg2 (mp-1094444) | 0.0902 | 0.111 | 2 |
MgZn5 (mp-1094484) | 0.0868 | 0.044 | 2 |
Rb (mp-975204) | 0.1628 | 0.012 | 1 |
K (mp-972981) | 0.1496 | 0.008 | 1 |
Y (mp-1059189) | 0.1363 | 0.003 | 1 |
Ca (mp-1064227) | 0.1725 | 0.001 | 1 |
Pr (mp-1009594) | 0.1619 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Rh_pv |
Final Energy/Atom-6.1875 eV |
Corrected Energy-24.7499 eV
-24.7499 eV = -24.7499 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)