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-0.216 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. |
Density3.63 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] |
---|---|---|---|---|
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.001 | 232.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.004 | 126.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.005 | 189.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.005 | 126.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.007 | 223.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.008 | 189.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.010 | 223.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.016 | 178.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.020 | 178.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.021 | 223.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.022 | 309.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.022 | 77.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.027 | 189.6 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.028 | 232.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.033 | 189.6 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.043 | 232.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.053 | 223.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.055 | 89.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.055 | 44.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.057 | 252.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.058 | 312.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.059 | 189.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.062 | 232.2 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.063 | 309.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.068 | 44.7 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.071 | 315.9 |
WS2 (mp-224) | <1 1 1> | <1 1 0> | 0.072 | 315.9 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.074 | 315.9 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.074 | 315.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.076 | 189.6 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.078 | 63.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.078 | 126.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.080 | 44.7 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.081 | 77.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.086 | 189.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.089 | 232.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.091 | 63.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.093 | 223.4 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.095 | 77.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.096 | 178.7 |
GaTe (mp-542812) | <1 0 0> | <1 1 0> | 0.097 | 315.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.100 | 77.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.105 | 252.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.107 | 126.4 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.117 | 189.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.117 | 189.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.123 | 223.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.128 | 312.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.129 | 315.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.131 | 312.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 36 | 36 | 0 | 0 | 0 |
36 | 65 | 36 | 0 | 0 | 0 |
36 | 36 | 65 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 42 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.8 | -9.3 | -9.3 | 0 | 0 | 0 |
-9.3 | 25.8 | -9.3 | 0 | 0 | 0 |
-9.3 | -9.3 | 25.8 | 0 | 0 | 0 |
0 | 0 | 0 | 23.9 | 0 | 0 |
0 | 0 | 0 | 0 | 23.9 | 0 |
0 | 0 | 0 | 0 | 0 | 23.9 |
Shear Modulus GV31 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy1.53 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCa2Rh (mp-862764) | 0.0000 | 0.000 | 3 |
NdMgHg2 (mp-864924) | 0.0000 | 0.000 | 3 |
Be2CuRu (mp-865147) | 0.0000 | 0.001 | 3 |
CaYHg2 (mp-866223) | 0.0000 | 0.000 | 3 |
Sc2CuAu (mp-867756) | 0.0000 | 0.001 | 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 |
ErTa3 (mp-984707) | 0.0000 | 0.363 | 2 |
Tl3Ir (mp-971750) | 0.0000 | 0.523 | 2 |
Tl3H (mp-971826) | 0.0000 | 0.415 | 2 |
Rb3Tl (mp-974739) | 0.0000 | 0.119 | 2 |
V3Re (mp-865385) | 0.0000 | 0.000 | 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 Mg_pv Ag |
Final Energy/Atom-2.2012 eV |
Corrected Energy-8.8049 eV
-8.8049 eV = -8.8049 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)