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-0.720 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. |
Density6.89 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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%)
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] |
---|---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.022 | 138.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.032 | 321.6 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.044 | 217.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.046 | 343.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.049 | 343.0 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.049 | 217.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.049 | 364.4 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.053 | 343.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.053 | 343.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.053 | 343.0 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.065 | 265.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.078 | 217.6 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 0.106 | 300.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.125 | 192.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.135 | 138.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 0.140 | 138.6 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.147 | 277.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.152 | 150.1 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.158 | 257.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.162 | 64.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.168 | 171.5 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.174 | 257.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.178 | 321.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.182 | 217.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.184 | 278.7 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.192 | 138.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.196 | 265.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.200 | 207.9 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.215 | 321.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.221 | 107.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.222 | 150.1 |
LaF3 (mp-905) | <0 0 1> | <0 1 0> | 0.228 | 138.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.233 | 171.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.250 | 131.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.258 | 128.6 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.263 | 214.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.272 | 192.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.272 | 192.9 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.274 | 343.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.275 | 278.7 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.293 | 278.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.299 | 257.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.314 | 235.8 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.353 | 214.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.357 | 192.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.360 | 235.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.364 | 235.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.380 | 192.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.388 | 214.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.391 | 192.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
270 | 108 | 146 | 0 | 0 | 0 |
108 | 335 | 118 | 0 | 0 | 0 |
146 | 118 | 268 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 99 | 0 |
0 | 0 | 0 | 0 | 0 | 104 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.4 | -0.8 | -2.6 | 0 | 0 | 0 |
-0.8 | 3.7 | -1.2 | 0 | 0 | 0 |
-2.6 | -1.2 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 10.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.6 |
Shear Modulus GV90 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR179 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si2Ni5P3 (mp-649521) | 0.7156 | 0.051 | 3 |
RbAg3S2 (mp-20104) | 0.6750 | 0.149 | 3 |
NbCuTe2 (mp-31510) | 0.6926 | 0.025 | 3 |
Sm2(MnBi2)3 (mp-569487) | 0.7059 | 0.397 | 3 |
KSm2Cl5 (mp-568044) | 0.6013 | 0.091 | 3 |
KSr2Cd2Sb3 (mp-866639) | 0.7350 | 0.000 | 4 |
Mg3In (mp-672314) | 0.6147 | 0.220 | 2 |
Mg2Si3 (mp-1073256) | 0.6371 | 0.148 | 2 |
Si5Rh4 (mp-568792) | 0.3853 | 0.000 | 2 |
Si5Ir3 (mp-2084) | 0.4529 | 0.000 | 2 |
Si4Ir3 (mp-15656) | 0.1752 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Rh_pv |
Final Energy/Atom-6.9640 eV |
Corrected Energy-194.9910 eV
-194.9910 eV = -194.9910 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)