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-1.731 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density4.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCu3O4 + CaO |
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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <1 0 1> | 0.002 | 133.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 0.003 | 119.4 |
Si (mp-149) | <1 0 0> | <0 1 1> | 0.004 | 119.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.005 | 125.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.006 | 222.7 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.007 | 196.3 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 0.007 | 75.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.012 | 222.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.015 | 55.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 1 1> | 0.017 | 199.1 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 0.021 | 318.5 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.021 | 211.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.025 | 196.3 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.026 | 83.5 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.028 | 75.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.028 | 241.6 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 0.030 | 221.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.031 | 115.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.031 | 55.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.031 | 222.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.032 | 184.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.032 | 266.3 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.033 | 184.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.036 | 222.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.036 | 73.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.038 | 83.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.038 | 125.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.039 | 302.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.041 | 211.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.042 | 73.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.043 | 110.5 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.049 | 36.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.050 | 292.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.051 | 60.4 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 0.052 | 119.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.052 | 110.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.058 | 44.4 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.061 | 39.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.062 | 287.0 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.062 | 167.0 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.062 | 110.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.063 | 241.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.064 | 287.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.064 | 302.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 0.065 | 199.1 |
SiC (mp-11714) | <1 1 1> | <1 0 1> | 0.070 | 221.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.071 | 110.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 0.072 | 159.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.076 | 57.7 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.078 | 302.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
190 | 78 | 45 | 0 | 0 | 0 |
78 | 103 | 55 | 0 | 0 | 0 |
45 | 55 | 76 | 0 | 0 | 0 |
0 | 0 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -5.4 | -0.5 | 0 | 0 | 0 |
-5.4 | 19.7 | -11.1 | 0 | 0 | 0 |
-0.5 | -11.1 | 21.4 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 41.3 | 0 |
0 | 0 | 0 | 0 | 0 | 16.3 |
Shear Modulus GV34 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy1.76 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca7Cu17O24 (mp-765523) | 0.3503 | 0.059 | 3 |
SrCu2O3 (mp-753181) | 0.5191 | 0.027 | 3 |
Li7(CuO2)6 (mp-758382) | 0.6281 | 0.021 | 3 |
LiCu3O4 (mp-756188) | 0.5983 | 0.046 | 3 |
Li3FeF5 (mp-776683) | 0.6366 | 0.280 | 3 |
Li4Co(OF)2 (mp-853163) | 0.6122 | 0.098 | 4 |
Li3FeOF4 (mp-773439) | 0.7119 | 0.066 | 4 |
Li3NiO2F (mp-765537) | 0.6441 | 0.097 | 4 |
NaBi2AuO5 (mp-557498) | 0.7310 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv O |
Final Energy/Atom-5.5545 eV |
Corrected Energy-70.8674 eV
-70.8674 eV = -66.6537 eV (uncorrected energy) - 4.2137 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)