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-0.372 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. |
Density5.87 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.000 | 154.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.000 | 154.9 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.001 | 298.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.001 | 154.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.003 | 86.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.004 | 154.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.013 | 321.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.013 | 137.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.014 | 180.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.017 | 17.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.017 | 309.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.017 | 86.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.019 | 137.6 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.026 | 180.9 |
Au (mp-81) | <1 1 1> | <1 1 0> | 0.027 | 60.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.033 | 213.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.035 | 321.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.039 | 154.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.043 | 120.6 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 0.047 | 60.3 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.052 | 292.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.053 | 206.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.054 | 213.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.059 | 17.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.064 | 154.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.066 | 154.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.066 | 275.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.073 | 292.5 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.075 | 180.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.077 | 125.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.079 | 154.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.079 | 154.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.089 | 326.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.089 | 120.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.089 | 292.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.090 | 275.3 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.095 | 258.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 0.097 | 125.4 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.108 | 229.9 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.109 | 86.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.112 | 85.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.129 | 223.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 0.132 | 138.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.141 | 229.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.144 | 154.9 |
MoSe2 (mp-1634) | <1 1 1> | <1 1 0> | 0.148 | 180.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.150 | 85.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.155 | 172.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.160 | 120.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.162 | 240.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
146 | 23 | 58 | 0 | 0 | 0 |
23 | 146 | 58 | 0 | 0 | 0 |
58 | 58 | 139 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.2 | 0.1 | -3.5 | 0 | 0 | 0 |
0.1 | 8.2 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 10.1 | 0 | 0 | 0 |
0 | 0 | 0 | 28.2 | 0 | 0 |
0 | 0 | 0 | 0 | 28.2 | 0 |
0 | 0 | 0 | 0 | 0 | 37.4 |
Shear Modulus GV39 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH38 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Th(GeRh)2 (mp-3011) | 0.0111 | 0.000 | 3 |
Ce(SiRh)2 (mp-4090) | 0.0252 | 0.000 | 3 |
Yb(CuGe)2 (mp-13401) | 0.0215 | 0.000 | 3 |
Ce(SiIr)2 (mp-4433) | 0.0235 | 0.012 | 3 |
Pr(CuGe)2 (mp-4924) | 0.0251 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5964 | 0.000 | 4 |
CaGa4 (mp-1976) | 0.2040 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.1768 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.1851 | 0.000 | 2 |
BaAl4 (mp-1903) | 0.0660 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.1853 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv Ge_d |
Final Energy/Atom-4.2657 eV |
Corrected Energy-21.3283 eV
-21.3283 eV = -21.3283 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)