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 OrderingNon-magnetic |
Formation Energy / Atom-0.949 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO |
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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.011 | 317.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.016 | 155.3 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.017 | 155.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.018 | 310.5 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.020 | 167.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.021 | 155.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.021 | 221.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.022 | 327.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.022 | 17.3 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 0.025 | 138.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.025 | 250.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.027 | 327.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.028 | 139.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.029 | 155.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.031 | 69.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.031 | 211.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.033 | 211.7 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.037 | 293.3 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 0.037 | 138.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.037 | 69.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 0.039 | 281.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 0.040 | 103.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.047 | 172.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.047 | 190.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.048 | 155.3 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.048 | 317.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.049 | 221.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.052 | 172.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.052 | 224.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.053 | 211.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.054 | 17.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.054 | 167.1 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.055 | 211.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.056 | 274.8 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.058 | 147.9 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.063 | 274.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.064 | 259.7 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.066 | 155.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.067 | 120.8 |
SiC (mp-11714) | <1 1 1> | <1 1 0> | 0.067 | 272.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.070 | 211.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.070 | 138.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.071 | 242.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.072 | 51.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.079 | 105.7 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.080 | 138.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 0.085 | 238.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.086 | 167.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.087 | 242.0 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 0.087 | 272.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
202 | 77 | 122 | -0 | -1 | 0 |
77 | 202 | 122 | -0 | -0 | 0 |
122 | 122 | 335 | -0 | -1 | 0 |
-0 | -0 | -0 | 13 | 0 | -0 |
-1 | -0 | -1 | 0 | 13 | -0 |
0 | 0 | 0 | -0 | -0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -1.4 | -1.9 | 0 | 0.2 | 0 |
-1.4 | 6.6 | -1.9 | 0.2 | 0 | -0.1 |
-1.9 | -1.9 | 4.4 | 0 | 0.2 | 0 |
0 | 0.2 | 0 | 77.6 | -0.1 | 0.5 |
0.2 | 0 | 0.2 | -0.1 | 77.6 | 0.2 |
0 | -0.1 | 0 | 0.5 | 0.2 | 129.1 |
Shear Modulus GV35 GPa |
Bulk Modulus KV153 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy6.00 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PtS (mp-558811) | 0.1516 | 0.000 | 2 |
PtS (mp-288) | 0.1517 | 0.000 | 2 |
PdO (mp-1336) | 0.1505 | 0.000 | 2 |
CrO (mp-780820) | 0.1737 | 0.083 | 2 |
CuO (mp-1692) | 0.1658 | 0.000 | 2 |
CuPdO2 (mp-997012) | 0.1948 | 0.000 | 3 |
LiAuO2 (mp-996959) | 0.2042 | 0.000 | 3 |
LiAgO2 (mp-996988) | 0.1898 | 0.046 | 3 |
CuPtO2 (mp-996954) | 0.2345 | 0.025 | 3 |
CuPtO2 (mp-997098) | 0.1543 | 0.007 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points128 |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv O |
Final Energy/Atom-5.1151 eV |
Corrected Energy-21.8651 eV
-21.8651 eV = -20.4605 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)