Final Magnetic Moment0.004 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-0.474 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. |
Density6.14 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 |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.001 | 79.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.002 | 175.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.002 | 158.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.003 | 142.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.012 | 289.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.021 | 63.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.033 | 63.2 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 0.039 | 206.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.050 | 189.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.070 | 123.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.071 | 63.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.082 | 289.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 0.082 | 221.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 1> | 0.088 | 221.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.091 | 58.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.103 | 221.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.113 | 15.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.114 | 142.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.119 | 123.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.119 | 206.4 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.127 | 88.4 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.129 | 173.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.138 | 353.7 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.146 | 289.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.147 | 309.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.149 | 63.2 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.151 | 63.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 0.157 | 265.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.166 | 330.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.168 | 175.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.187 | 205.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.188 | 347.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.201 | 237.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.204 | 289.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.212 | 331.9 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.221 | 79.0 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.222 | 309.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.225 | 123.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.227 | 175.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.227 | 142.2 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.232 | 165.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.236 | 31.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 1> | 0.236 | 181.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.239 | 233.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 0.252 | 176.8 |
Au (mp-81) | <1 1 0> | <1 0 1> | 0.263 | 265.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.265 | 82.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.268 | 116.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.268 | 205.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.275 | 221.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
182 | 65 | 62 | 0 | 0 | 0 |
65 | 182 | 62 | 0 | 0 | 0 |
62 | 62 | 141 | 0 | 0 | 0 |
0 | 0 | 0 | 62 | 0 | 0 |
0 | 0 | 0 | 0 | 62 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -1.7 | -2.3 | 0 | 0 | 0 |
-1.7 | 6.9 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 13.9 |
Shear Modulus GV60 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR96 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La(MnSi)2 (mp-5069) | 0.0938 | 0.000 | 3 |
Nd(CoGe)2 (mp-4999) | 0.1215 | 0.000 | 3 |
Yb(CoGe)2 (mp-568902) | 0.0650 | 0.000 | 3 |
Sr(GeRh)2 (mp-10697) | 0.0732 | 0.000 | 3 |
Pr(CoGe)2 (mp-4810) | 0.1134 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.4903 | 0.000 | 4 |
RbCa(FeAs)4 (mp-1078332) | 0.5725 | 0.010 | 4 |
KIn4 (mp-22481) | 0.3231 | 0.000 | 2 |
EuAl4 (mp-990191) | 0.3107 | 0.000 | 2 |
SrAl4 (mp-2775) | 0.3106 | 0.000 | 2 |
CaAl4 (mp-1749) | 0.3110 | 0.002 | 2 |
RbIn4 (mp-21477) | 0.3193 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Co Ge_d |
Final Energy/Atom-5.5674 eV |
Corrected Energy-27.8368 eV
-27.8368 eV = -27.8368 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)