Final Magnetic Moment7.000 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 / Atom-4.134 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. |
Density7.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.886 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | -0.120 | 128.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | -0.108 | 96.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | -0.091 | 32.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | -0.060 | 320.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | -0.060 | 96.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | -0.059 | 96.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | -0.059 | 320.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | -0.058 | 224.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.051 | 160.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | -0.050 | 192.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | -0.050 | 160.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | -0.040 | 288.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | -0.026 | 32.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.017 | 192.5 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | -0.016 | 160.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | -0.015 | 160.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | -0.014 | 160.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | -0.004 | 224.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | -0.002 | 224.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.001 | 288.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.002 | 32.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.003 | 181.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.004 | 222.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.004 | 160.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.004 | 64.2 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.007 | 90.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.007 | 317.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.010 | 64.2 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.014 | 256.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.014 | 224.6 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.020 | 272.3 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.025 | 317.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.027 | 224.6 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.027 | 222.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.032 | 222.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.032 | 288.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.033 | 181.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.033 | 96.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.034 | 136.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.034 | 288.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.034 | 222.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.035 | 160.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.040 | 166.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.041 | 224.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.043 | 317.7 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.043 | 32.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.050 | 45.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.053 | 64.2 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.053 | 55.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.056 | 45.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
121 | 146 | 146 | 0 | 0 | 0 |
146 | 121 | 146 | 0 | 0 | 0 |
146 | 146 | 121 | 0 | 0 | 0 |
0 | 0 | 0 | 81 | 0 | 0 |
0 | 0 | 0 | 0 | 81 | 0 |
0 | 0 | 0 | 0 | 0 | 81 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-25.8 | 14.1 | 14.1 | 0 | 0 | 0 |
14.1 | -25.8 | 14.1 | 0 | 0 | 0 |
14.1 | 14.1 | -25.8 | 0 | 0 | 0 |
0 | 0 | 0 | 12.3 | 0 | 0 |
0 | 0 | 0 | 0 | 12.3 | 0 |
0 | 0 | 0 | 0 | 0 | 12.3 |
Shear Modulus GV44 GPa |
Bulk Modulus KV138 GPa |
Shear Modulus GR-41 GPa |
Bulk Modulus KR138 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy-10.38 |
Poisson's Ratio0.49 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuHgAu2 (mp-977581) | 0.0000 | 0.040 | 3 |
BaHg2Pb (mp-864618) | 0.0000 | 0.000 | 3 |
Ho2AlZn (mp-864674) | 0.0000 | 0.003 | 3 |
YbErPd2 (mp-865753) | 0.0000 | 0.000 | 3 |
DyTmMg2 (mp-866013) | 0.0000 | 0.002 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ZnCr3 (mp-971752) | 0.0000 | 0.233 | 2 |
Li3Th (mp-977239) | 0.0000 | 0.416 | 2 |
SmTa3 (mp-972514) | 0.0000 | 0.480 | 2 |
In3Ga (mp-974309) | 0.0000 | 0.046 | 2 |
Ge3Sb (mp-976122) | 0.0000 | 0.330 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.469 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd F |
Final Energy/Atom-8.7189 eV |
Corrected Energy-34.8758 eV
-34.8758 eV = -34.8758 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)