Final Magnetic Moment0.006 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-0.400 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. |
Density5.47 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 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 0> | <1 0 0> | -0.257 | 97.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | -0.206 | 291.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | -0.205 | 129.3 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | -0.152 | 161.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | -0.133 | 194.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.126 | 161.7 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | -0.122 | 226.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | -0.115 | 323.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | -0.109 | 32.3 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | -0.106 | 97.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | -0.106 | 97.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | -0.053 | 323.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | -0.046 | 32.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.012 | 194.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | -0.010 | 226.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | -0.009 | 45.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | -0.004 | 258.7 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | -0.003 | 45.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | -0.002 | 161.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | -0.002 | 226.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.000 | 182.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.000 | 224.0 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 0.000 | 224.0 |
SiC (mp-11714) | <0 0 1> | <1 1 1> | 0.000 | 224.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.000 | 291.0 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 0.001 | 320.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.002 | 32.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.002 | 45.7 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.002 | 56.0 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.004 | 226.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.010 | 32.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.013 | 45.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.013 | 224.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.022 | 226.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.027 | 129.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.028 | 64.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.028 | 168.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.030 | 161.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.031 | 258.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.033 | 32.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.035 | 291.0 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.035 | 32.3 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.037 | 137.2 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.039 | 161.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.039 | 320.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.040 | 161.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.040 | 258.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.041 | 258.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.041 | 168.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.041 | 45.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
86 | 138 | 138 | 0 | 0 | 0 |
138 | 86 | 138 | 0 | 0 | 0 |
138 | 138 | 86 | 0 | 0 | 0 |
0 | 0 | 0 | 92 | 0 | 0 |
0 | 0 | 0 | 0 | 92 | 0 |
0 | 0 | 0 | 0 | 0 | 92 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-12 | 7.4 | 7.4 | 0 | 0 | 0 |
7.4 | -12 | 7.4 | 0 | 0 | 0 |
7.4 | 7.4 | -12 | 0 | 0 | 0 |
0 | 0 | 0 | 10.8 | 0 | 0 |
0 | 0 | 0 | 0 | 10.8 | 0 |
0 | 0 | 0 | 0 | 0 | 10.8 |
Shear Modulus GV45 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR-111 GPa |
Bulk Modulus KR120 GPa |
Shear Modulus GVRH-33 GPa |
Bulk Modulus KVRH120 GPa |
Elastic Anisotropy-7.03 |
Poisson's Ratio0.65 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca2CoW (mp-631696) | 0.0000 | 1.030 | 3 |
CaZrRh2 (mp-861662) | 0.0000 | 0.048 | 3 |
MgTiRh2 (mp-864919) | 0.0000 | 0.000 | 3 |
MnSiRh2 (mp-865015) | 0.0000 | 0.000 | 3 |
Er2OsPd (mp-867213) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
ScCu3 (mp-973100) | 0.0000 | 0.039 | 2 |
Mn3Al (mp-973149) | 0.0000 | 0.069 | 2 |
TmTa3 (mp-981251) | 0.0000 | 0.346 | 2 |
Ti3Os (mp-865899) | 0.0000 | 0.011 | 2 |
TiCu (mp-991438) | 0.0000 | 0.083 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Al Ni_pv |
Final Energy/Atom-4.7032 eV |
Corrected Energy-18.8129 eV
-18.8129 eV = -18.8129 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)