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 / Atom-0.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density8.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrRh |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.003 | 220.2 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.036 | 134.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.057 | 220.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.074 | 283.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.081 | 149.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 0.083 | 253.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.086 | 110.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 0.089 | 179.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 0.106 | 224.0 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.111 | 298.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.128 | 261.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 0.130 | 343.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.131 | 283.7 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.135 | 194.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.141 | 313.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.142 | 268.8 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.151 | 328.5 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.156 | 268.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.157 | 238.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.158 | 328.5 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 0.160 | 179.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.167 | 224.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.168 | 220.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 0.182 | 328.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.186 | 119.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.192 | 110.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 0.192 | 328.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 0.199 | 206.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.200 | 164.3 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.203 | 134.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.204 | 224.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.206 | 164.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.209 | 224.0 |
ZnTe (mp-2176) | <1 1 1> | <0 1 0> | 0.210 | 328.5 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 0.210 | 179.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.212 | 164.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.212 | 220.2 |
MoS2 (mp-1434) | <1 1 0> | <0 1 0> | 0.222 | 119.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.231 | 149.3 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.235 | 206.1 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 0.243 | 238.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.245 | 134.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.245 | 134.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 0.246 | 209.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.249 | 220.2 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.252 | 283.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 0.264 | 238.9 |
MoSe2 (mp-1634) | <1 0 1> | <0 1 0> | 0.278 | 104.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.289 | 220.2 |
CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 0.296 | 149.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 135 | 147 | 0 | 0 | 0 |
135 | 224 | 114 | 0 | 0 | 0 |
147 | 114 | 217 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 78 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -3.4 | -4.7 | 0 | 0 | 0 |
-3.4 | 7.3 | -1.6 | 0 | 0 | 0 |
-4.7 | -1.6 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 24.3 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 12.8 |
Shear Modulus GV56 GPa |
Bulk Modulus KV162 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR161 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH162 GPa |
Elastic Anisotropy0.47 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2PrO3 (mp-685712) | 0.7079 | 0.222 | 3 |
Tb2Mg3Ni2 (mp-570272) | 0.7452 | 0.000 | 3 |
ZrSb2 (mp-979) | 0.7222 | 0.000 | 2 |
ZrIr (mp-568992) | 0.1615 | 0.000 | 2 |
MgSi2 (mp-1073613) | 0.6759 | 0.259 | 2 |
HfSb2 (mp-2180) | 0.7405 | 0.000 | 2 |
Mg5Si6 (mp-1075363) | 0.6947 | 0.184 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Rh_pv |
Final Energy/Atom-8.7517 eV |
Corrected Energy-70.0137 eV
-70.0137 eV = -70.0137 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)