Final Magnetic Moment0.009 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-0.083 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. |
Density9.44 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/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.003 | 163.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.005 | 65.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.006 | 203.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 0.011 | 183.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.012 | 262.2 |
Al (mp-134) | <1 1 0> | <1 0 1> | 0.013 | 115.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.019 | 32.8 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.019 | 218.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.022 | 163.9 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 0.027 | 77.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.027 | 131.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.027 | 183.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.031 | 163.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.032 | 32.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.039 | 224.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.039 | 230.5 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.043 | 218.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 0.055 | 115.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.065 | 32.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.067 | 32.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.080 | 218.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.087 | 285.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | 0.093 | 259.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.105 | 317.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.106 | 61.1 |
InSb (mp-20012) | <1 1 1> | <1 1 0> | 0.107 | 230.5 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 1> | 0.110 | 305.5 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.112 | 115.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.119 | 32.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 0.124 | 115.8 |
CdTe (mp-406) | <1 1 1> | <1 1 0> | 0.125 | 230.5 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.126 | 86.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.133 | 230.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.133 | 326.0 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.133 | 326.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.136 | 347.4 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.138 | 262.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.139 | 295.0 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.141 | 230.5 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.145 | 326.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.150 | 142.6 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | 0.150 | 201.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.153 | 32.8 |
SiC (mp-11714) | <1 1 1> | <1 1 1> | 0.158 | 218.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.161 | 230.5 |
WSe2 (mp-1821) | <0 0 1> | <1 0 1> | 0.162 | 38.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 1> | 0.163 | 38.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.172 | 142.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.177 | 285.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.191 | 305.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
300 | 186 | 186 | 0 | 0 | 0 |
186 | 313 | 166 | 36 | 0 | 0 |
186 | 166 | 313 | -36 | 0 | 0 |
0 | 36 | -36 | 106 | 0 | 0 |
0 | 0 | 0 | 0 | 130 | 0 |
0 | 0 | 0 | 0 | 0 | 130 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 6.1 | -2.1 | -2.8 | 0 | 0 |
-2.5 | -2.1 | 6.1 | 2.8 | 0 | 0 |
0 | -2.8 | 2.8 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 7.7 | 0 |
0 | 0 | 0 | 0 | 0 | 7.7 |
Shear Modulus GV99 GPa |
Bulk Modulus KV223 GPa |
Shear Modulus GR82 GPa |
Bulk Modulus KR222 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH223 GPa |
Elastic Anisotropy1.03 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0904 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0415 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0714 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0439 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0596 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1620 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3113 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3493 | 0.193 | 4 |
InN3 (mp-975606) | 0.0285 | 2.380 | 2 |
HoAu4 (mp-30387) | 0.0219 | 0.000 | 2 |
LuAu4 (mp-1068773) | 0.0378 | 0.000 | 2 |
ErAu4 (mp-1070583) | 0.0378 | 0.000 | 2 |
Ni4W (mp-30811) | 0.0259 | 0.000 | 2 |
Pr (mp-97) | 0.0433 | 0.008 | 1 |
Sm (mp-21377) | 0.0474 | 0.010 | 1 |
Hg (mp-753304) | 0.0654 | 0.012 | 1 |
Dy (mp-10750) | 0.0675 | 0.021 | 1 |
Rb (mp-12628) | 0.0385 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Mo_pv |
Final Energy/Atom-6.8761 eV |
Corrected Energy-34.3805 eV
-34.3805 eV = -34.3805 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)