Final Magnetic Moment2.181 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.000 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. |
Density8.10 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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.002 | 16.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 22.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.002 | 32.4 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.002 | 45.9 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.002 | 56.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.005 | 73.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.005 | 103.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.005 | 126.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.009 | 224.8 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.013 | 182.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.019 | 126.2 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.019 | 170.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.022 | 16.2 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.023 | 126.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.023 | 22.9 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.023 | 105.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.025 | 182.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.030 | 218.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.038 | 73.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.041 | 103.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.042 | 64.9 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.042 | 283.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.044 | 73.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.051 | 40.6 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 0.057 | 229.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.059 | 105.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.066 | 45.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.081 | 202.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.085 | 202.8 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.087 | 45.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.088 | 235.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.089 | 283.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 0.092 | 140.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.093 | 64.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.093 | 235.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 0.094 | 286.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.094 | 126.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.096 | 224.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.099 | 34.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.114 | 275.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.116 | 73.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.117 | 16.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.123 | 103.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.125 | 183.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.137 | 182.6 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.139 | 98.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.142 | 251.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.144 | 126.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.147 | 91.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.154 | 263.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
247 | 150 | 150 | 0 | 0 | 0 |
150 | 247 | 150 | 0 | 0 | 0 |
150 | 150 | 247 | 0 | 0 | 0 |
0 | 0 | 0 | 97 | 0 | 0 |
0 | 0 | 0 | 0 | 97 | 0 |
0 | 0 | 0 | 0 | 0 | 97 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -2.8 | -2.8 | 0 | 0 | 0 |
-2.8 | 7.5 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 10.3 | 0 | 0 |
0 | 0 | 0 | 0 | 10.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.3 |
Shear Modulus GV78 GPa |
Bulk Modulus KV182 GPa |
Shear Modulus GR69 GPa |
Bulk Modulus KR182 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH182 GPa |
Elastic Anisotropy0.61 |
Poisson's Ratio0.32 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.456 | 11.508 | 9.626 | 8.491 | |||
pack_evans_james | -8.456 | 11.509 | 1.065 | 4.164 | |||
vinet | -8.457 | 11.494 | 9.877 | 6.465 | |||
tait | -8.456 | 11.498 | 1.077 | 6.356 | |||
birch_euler | -8.456 | 11.502 | 1.215 | 1.225 | |||
pourier_tarantola | -8.460 | 11.486 | 0.191 | 3.296 | |||
birch_lagrange | -8.468 | 11.489 | 0.728 | 6.820 | |||
murnaghan | -8.454 | 11.527 | 1.036 | 3.958 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2InAg (mp-30344) | 0.0000 | 0.000 | 3 |
CuNi2Sn (mp-30592) | 0.0000 | 0.044 | 3 |
MnGaCo2 (mp-21171) | 0.0000 | 0.000 | 3 |
Mn2AlCo (mp-13079) | 0.0000 | 0.089 | 3 |
ZrZnCu2 (mp-11366) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Mn3Si (mp-20211) | 0.0000 | 0.000 | 2 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
NdMg3 (mp-1787) | 0.0000 | 0.000 | 2 |
AlFe3 (mp-2018) | 0.0000 | 0.004 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
Mg (mp-110) | 0.0000 | 0.022 | 1 |
Yb (mp-71) | 0.0000 | 0.017 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Li (mp-135) | 0.0000 | 0.005 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv |
Final Energy/Atom-8.4693 eV |
Corrected Energy-8.4693 eV
Uncorrected energy = -8.4693 eV
Corrected energy = -8.4693 eV
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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)