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-0.551 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. |
Density14.26 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 MauguinP4/mmm [123] |
Hall-P 4 2 |
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] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.000 | 212.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.005 | 65.8 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 0> | 0.012 | 254.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.015 | 211.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.024 | 73.1 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.024 | 211.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.029 | 211.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.029 | 65.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.033 | 84.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.055 | 65.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.072 | 169.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.080 | 292.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.092 | 84.8 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.093 | 116.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.096 | 65.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.106 | 36.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.110 | 65.8 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 0.113 | 206.0 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.116 | 180.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.119 | 14.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.144 | 66.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.171 | 190.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.174 | 233.1 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 0.180 | 285.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 1> | 0.182 | 266.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.205 | 138.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.218 | 58.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 0.224 | 266.8 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.229 | 233.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.234 | 65.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.240 | 146.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.254 | 160.9 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.257 | 115.9 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.269 | 65.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.271 | 36.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.275 | 109.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.275 | 169.5 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.277 | 158.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.282 | 42.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.312 | 84.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.317 | 264.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.318 | 65.8 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.341 | 150.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.343 | 116.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.349 | 167.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 0.353 | 115.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.369 | 160.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.379 | 25.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 1> | 0.383 | 150.1 |
CaCO3 (mp-3953) | <1 1 1> | <1 1 1> | 0.398 | 150.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
517 | 68 | 150 | 0 | 0 | 0 |
68 | 517 | 150 | 0 | 0 | 0 |
150 | 150 | 417 | 0 | 0 | 0 |
0 | 0 | 0 | 160 | 0 | 0 |
0 | 0 | 0 | 0 | 160 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.1 | -0.8 | 0 | 0 | 0 |
-0.1 | 2.2 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 6.3 | 0 | 0 |
0 | 0 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | 0 | 0 | 13.9 |
Shear Modulus GV151 GPa |
Bulk Modulus KV243 GPa |
Shear Modulus GR131 GPa |
Bulk Modulus KR243 GPa |
Shear Modulus GVRH141 GPa |
Bulk Modulus KVRH243 GPa |
Elastic Anisotropy0.75 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0850 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.1000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0855 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0929 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1784 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3239 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3699 | 0.193 | 4 |
Ce3Zn (mp-984772) | 0.0020 | 0.059 | 2 |
LiAl3 (mp-975906) | 0.0053 | 0.022 | 2 |
Na3In (mp-864758) | 0.0061 | 0.043 | 2 |
CeAg (mp-11841) | 0.0020 | 0.066 | 2 |
MgTi3 (mp-1094376) | 0.0002 | 0.151 | 2 |
Pr (mp-97) | 0.0843 | 0.008 | 1 |
Sm (mp-21377) | 0.0862 | 0.010 | 1 |
Th (mp-37) | 0.0936 | 0.000 | 1 |
Rb (mp-12628) | 0.0795 | 0.015 | 1 |
La (mp-156) | 0.0083 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Pt |
Final Energy/Atom-8.1278 eV |
Corrected Energy-16.2557 eV
-16.2557 eV = -16.2557 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)