Final Magnetic Moment0.031 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-0.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density14.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVIr |
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*
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SubclassificationES†
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Crossing TypeLine
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.008 | 30.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.009 | 189.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.009 | 128.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.016 | 162.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.021 | 30.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.035 | 143.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.039 | 162.2 |
CsI (mp-614603) | <1 1 1> | <1 0 0> | 0.046 | 212.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.047 | 30.2 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.063 | 152.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.068 | 57.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 0.077 | 189.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.083 | 113.4 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 0.101 | 48.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.101 | 86.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.109 | 259.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 0.112 | 258.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.116 | 45.4 |
Si (mp-149) | <1 1 1> | <1 1 0> | 0.117 | 258.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.119 | 151.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.119 | 105.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.121 | 151.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 0.130 | 177.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.132 | 189.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.133 | 162.2 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 0.138 | 249.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.142 | 162.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 0.149 | 126.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.150 | 37.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 1> | 0.150 | 215.0 |
Si (mp-149) | <1 1 0> | <1 0 1> | 0.153 | 126.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.156 | 158.8 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.168 | 145.9 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.168 | 257.1 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.169 | 30.2 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.173 | 60.5 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.181 | 152.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.181 | 113.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.183 | 37.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.183 | 30.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 0.184 | 88.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.190 | 157.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.190 | 189.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.206 | 189.0 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.215 | 143.7 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 0.225 | 233.2 |
Au (mp-81) | <1 1 0> | <1 1 1> | 0.228 | 48.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.228 | 81.1 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 0.235 | 229.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.251 | 141.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
484 | 128 | 207 | 0 | 0 | 0 |
128 | 484 | 207 | 0 | 0 | 0 |
207 | 207 | 417 | 0 | 0 | 0 |
0 | 0 | 0 | 150 | 0 | 0 |
0 | 0 | 0 | 0 | 150 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.6 | -0.2 | -1.2 | 0 | 0 | 0 |
-0.2 | 2.6 | -1.2 | 0 | 0 | 0 |
-1.2 | -1.2 | 3.6 | 0 | 0 | 0 |
0 | 0 | 0 | 6.7 | 0 | 0 |
0 | 0 | 0 | 0 | 6.7 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV130 GPa |
Bulk Modulus KV274 GPa |
Shear Modulus GR116 GPa |
Bulk Modulus KR274 GPa |
Shear Modulus GVRH123 GPa |
Bulk Modulus KVRH274 GPa |
Elastic Anisotropy0.62 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
InCuPt2 (mp-639659) | 0.0685 | 0.000 | 3 |
TiAgHg2 (mp-30341) | 0.0059 | 0.141 | 3 |
MnGaNi2 (mp-1066921) | 0.1578 | 0.305 | 3 |
FeNiPt2 (mp-13463) | 0.0289 | 0.227 | 3 |
TiCdHg2 (mp-11300) | 0.1663 | 0.085 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2157 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2874 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3410 | 0.193 | 4 |
TcGe3 (mp-972077) | 0.0175 | 0.404 | 2 |
SnRh3 (mp-978974) | 0.0025 | 0.013 | 2 |
SiRh3 (mp-978552) | 0.0072 | 0.190 | 2 |
Rh3Pb (mp-974368) | 0.0199 | 0.091 | 2 |
MnGa (mp-1001836) | 0.0059 | 0.000 | 2 |
K (mp-972981) | 0.2159 | 0.008 | 1 |
Ce (mp-567332) | 0.2001 | 0.000 | 1 |
Pr (mp-567630) | 0.1347 | 0.008 | 1 |
Sc (mp-1055932) | 0.1676 | 0.052 | 1 |
Ca (mp-45) | 0.0986 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Ir |
Final Energy/Atom-9.4674 eV |
Corrected Energy-18.9348 eV
-18.9348 eV = -18.9348 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)