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-0.465 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. |
Density6.79 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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.000 | 224.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.002 | 179.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.003 | 104.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.011 | 174.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.012 | 110.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.025 | 220.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.032 | 224.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.033 | 232.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.035 | 90.0 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.044 | 156.1 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.051 | 312.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.053 | 220.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.066 | 257.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.073 | 156.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 0.090 | 224.9 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 0.102 | 206.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.109 | 220.7 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 1> | 0.112 | 275.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.114 | 331.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.114 | 110.4 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.117 | 156.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.122 | 52.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.133 | 220.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.134 | 331.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.143 | 179.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.144 | 156.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.160 | 52.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.167 | 224.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.172 | 110.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 0.185 | 208.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.186 | 110.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.190 | 174.3 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.200 | 206.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.207 | 312.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.209 | 220.7 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.209 | 156.1 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.218 | 174.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.224 | 206.3 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.231 | 183.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.235 | 257.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 1> | 0.237 | 206.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.240 | 224.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.242 | 183.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.249 | 260.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.250 | 331.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.252 | 147.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.261 | 331.1 |
Cu (mp-30) | <1 0 0> | <1 1 1> | 0.264 | 206.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.275 | 183.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 0.276 | 290.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 88 | 88 | 0 | 0 | 0 |
88 | 145 | 84 | 0 | 0 | 0 |
88 | 84 | 145 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | -4.5 | -4.5 | 0 | 0 | 0 |
-4.5 | 12.1 | -4.3 | 0 | 0 | 0 |
-4.5 | -4.3 | 12.1 | 0 | 0 | 0 |
0 | 0 | 0 | 20.4 | 0 | 0 |
0 | 0 | 0 | 0 | 13.8 | 0 |
0 | 0 | 0 | 0 | 0 | 13.8 |
Shear Modulus GV51 GPa |
Bulk Modulus KV107 GPa |
Shear Modulus GR44 GPa |
Bulk Modulus KR107 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH107 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4CoP (mp-21447) | 0.2848 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.2603 | 0.009 | 3 |
Nb4FeSi (mp-22312) | 0.3385 | 0.048 | 3 |
Nb4CoSi (mp-10003) | 0.3144 | 0.013 | 3 |
Zr4CuP (mp-581733) | 0.1753 | 0.063 | 3 |
MnGe2 (mp-1094140) | 0.0558 | 0.039 | 2 |
In2Ag (mp-19974) | 0.1350 | 0.002 | 2 |
FeGe2 (mp-21117) | 0.1149 | 0.039 | 2 |
Th2Au (mp-1629) | 0.1268 | 0.000 | 2 |
FeGe2 (mp-1071018) | 0.1345 | 0.039 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ga_d |
Final Energy/Atom-7.1727 eV |
Corrected Energy-43.0361 eV
-43.0361 eV = -43.0361 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)