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-0.621 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuI + Cs3Cu2I5 |
Band Gap1.900 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.006 | 211.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.008 | 252.5 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 0.008 | 158.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.011 | 211.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.011 | 145.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 0.012 | 145.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 0.018 | 252.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.018 | 105.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.019 | 127.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.022 | 255.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.023 | 211.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 0> | 0.025 | 191.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 0.025 | 127.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.025 | 252.5 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.027 | 252.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.028 | 255.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 0.029 | 191.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.031 | 319.3 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.033 | 191.6 |
ZnTe (mp-2176) | <1 0 0> | <0 1 0> | 0.034 | 191.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 0.035 | 191.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 0.035 | 191.6 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.037 | 255.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.038 | 211.3 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 0.038 | 179.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 0.040 | 158.6 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.041 | 191.6 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.043 | 191.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.044 | 252.5 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.046 | 191.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 0.047 | 158.6 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 0.048 | 63.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 0.049 | 145.2 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.054 | 191.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 0.058 | 191.6 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.059 | 252.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.061 | 319.3 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.064 | 252.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 0.069 | 191.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 0.070 | 158.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.070 | 255.4 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.070 | 191.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 0.070 | 63.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.074 | 105.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 0> | 0.080 | 191.6 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.081 | 105.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.081 | 319.3 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.084 | 319.3 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.085 | 319.3 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.086 | 105.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
18 | 6 | 12 | 0 | 0 | 0 |
6 | 11 | 6 | 0 | 0 | 0 |
12 | 6 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | 0 |
0 | 0 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
115.1 | -12.8 | -82.5 | 0 | 0 | 0 |
-12.8 | 122.4 | -39.1 | 0 | 0 | 0 |
-82.5 | -39.1 | 143.3 | 0 | 0 | 0 |
0 | 0 | 0 | 136.1 | 0 | 0 |
0 | 0 | 0 | 0 | 119 | 0 |
0 | 0 | 0 | 0 | 0 | 285.8 |
Shear Modulus GV5 GPa |
Bulk Modulus KV10 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy1.52 |
Poisson's Ratio0.29 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Cu_pv I |
Final Energy/Atom-2.8984 eV |
Corrected Energy-37.0551 eV
Uncorrected energy = -34.7811 eV
Composition-based energy adjustment (-0.379 eV/atom x 6.0 atoms) = -2.2740 eV
Corrected energy = -37.0551 eV
|
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)