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-0.520 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. |
Density14.61 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*
|
SubclassificationES†
|
Crossing TypeLine
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.003 | 55.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.005 | 33.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.008 | 16.6 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.008 | 157.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.015 | 66.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.024 | 127.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.026 | 286.1 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.027 | 286.1 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.029 | 89.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.031 | 232.9 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.040 | 157.4 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.043 | 199.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.056 | 33.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.056 | 55.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.058 | 174.7 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 0.059 | 281.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 0.059 | 139.8 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.062 | 179.8 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.074 | 286.1 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.075 | 127.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.076 | 174.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 0.077 | 139.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.090 | 55.9 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.101 | 127.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.106 | 127.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.106 | 208.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.114 | 33.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.115 | 89.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.119 | 89.9 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.129 | 125.8 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.134 | 95.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.136 | 303.5 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.150 | 265.7 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.155 | 139.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.176 | 158.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.178 | 66.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.179 | 66.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.181 | 206.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.181 | 251.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.190 | 89.9 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.191 | 197.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.201 | 108.1 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.208 | 197.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.211 | 213.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.239 | 281.0 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.241 | 127.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.245 | 127.2 |
Si (mp-149) | <1 1 1> | <1 0 0> | 0.250 | 157.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.252 | 149.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.254 | 125.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
423 | 142 | 192 | 0 | 0 | 0 |
142 | 423 | 192 | 0 | 0 | 0 |
192 | 192 | 437 | 0 | 0 | 0 |
0 | 0 | 0 | 132 | 0 | 0 |
0 | 0 | 0 | 0 | 132 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.5 | -1.1 | 0 | 0 | 0 |
-0.5 | 3 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 7.6 | 0 | 0 |
0 | 0 | 0 | 0 | 7.6 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV113 GPa |
Bulk Modulus KV259 GPa |
Shear Modulus GR97 GPa |
Bulk Modulus KR258 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH259 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.1253 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0622 | 0.141 | 3 |
CrCoPt2 (mp-570863) | 0.1664 | 0.000 | 3 |
GaFeNi2 (mp-1065359) | 0.1745 | 0.066 | 3 |
FeNiPt2 (mp-13463) | 0.0279 | 0.227 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1855 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2840 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3374 | 0.193 | 4 |
Rb3Mg (mp-974940) | 0.0199 | 0.191 | 2 |
Li3Pd (mp-976281) | 0.0045 | 0.003 | 2 |
Rb3Ti (mp-974795) | 0.0233 | 0.900 | 2 |
MgIn (mp-2313) | 0.0090 | 0.000 | 2 |
TiHg (mp-1526) | 0.0233 | 0.059 | 2 |
Ce (mp-567332) | 0.1506 | 0.000 | 1 |
Pr (mp-567630) | 0.1080 | 0.008 | 1 |
Sc (mp-1055932) | 0.1412 | 0.052 | 1 |
Ca (mp-45) | 0.0418 | 0.001 | 1 |
Rb (mp-12628) | 0.1769 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ir |
Final Energy/Atom-9.9895 eV |
Corrected Energy-19.9790 eV
-19.9790 eV = -19.9790 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)