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-0.513 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. |
Density6.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.166 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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.000 | 138.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.000 | 224.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.002 | 252.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.007 | 252.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.010 | 39.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.010 | 56.0 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.015 | 257.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 0.016 | 158.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.019 | 178.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.024 | 137.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.028 | 252.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.029 | 99.0 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.029 | 137.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.035 | 84.0 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.041 | 84.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.041 | 252.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.044 | 252.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.048 | 316.9 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.049 | 308.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.054 | 171.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.079 | 56.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.103 | 79.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.104 | 178.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.106 | 178.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.117 | 158.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.120 | 34.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.120 | 224.1 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.121 | 196.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.134 | 178.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.137 | 178.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.140 | 138.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.141 | 252.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.148 | 257.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.165 | 178.2 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.166 | 240.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.170 | 252.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.180 | 137.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.183 | 102.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.184 | 336.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.203 | 99.0 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.204 | 171.5 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.208 | 138.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.208 | 308.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.211 | 297.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.225 | 280.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.230 | 252.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.233 | 171.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.238 | 224.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.238 | 376.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.241 | 158.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
374 | 130 | 130 | 0 | 0 | 0 |
130 | 374 | 130 | 0 | 0 | 0 |
130 | 130 | 374 | 0 | 0 | 0 |
0 | 0 | 0 | 151 | 0 | 0 |
0 | 0 | 0 | 0 | 151 | 0 |
0 | 0 | 0 | 0 | 0 | 151 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.3 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.3 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.3 | 0 | 0 | 0 |
0 | 0 | 0 | 6.6 | 0 | 0 |
0 | 0 | 0 | 0 | 6.6 | 0 |
0 | 0 | 0 | 0 | 0 | 6.6 |
Shear Modulus GV139 GPa |
Bulk Modulus KV211 GPa |
Shear Modulus GR138 GPa |
Bulk Modulus KR211 GPa |
Shear Modulus GVRH139 GPa |
Bulk Modulus KVRH211 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 1.14189 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.14189 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 1.14189 |
Piezoelectric Modulus ‖eij‖max1.14189 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
77.05 | 0.00 | 0.00 |
0.00 | 77.05 | 0.00 |
0.00 | 0.00 | 77.05 |
Dielectric Tensor εij (total) |
||
---|---|---|
98.50 | 0.00 | 0.00 |
0.00 | 98.50 | 0.00 |
0.00 | 0.00 | 98.50 |
Polycrystalline dielectric constant
εpoly∞
77.05
|
Polycrystalline dielectric constant
εpoly
98.50
|
Refractive Index n8.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeGe (mp-21255) | 0.0372 | 0.056 | 2 |
CrGe (mp-20861) | 0.1053 | 0.130 | 2 |
CoGe (mp-10692) | 0.0221 | 0.006 | 2 |
GaPt (mp-1025551) | 0.1066 | 0.000 | 2 |
MnGe (mp-1078464) | 0.0534 | 0.123 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Fe_pv Si |
Final Energy/Atom-7.4591 eV |
Corrected Energy-59.3892 eV
Uncorrected energy = -59.6732 eV
Composition-based energy adjustment (0.071 eV/atom x 4.0 atoms) = 0.2840 eV
Corrected energy = -59.3892 eV
|
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)