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-0.380 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. |
Density6.48 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.000 | 165.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.005 | 286.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.005 | 165.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.007 | 165.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.008 | 165.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.009 | 286.5 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.010 | 175.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.011 | 175.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.017 | 175.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.020 | 117.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.020 | 165.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.021 | 248.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.026 | 165.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.029 | 82.7 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.042 | 175.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.044 | 286.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.047 | 289.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.053 | 206.8 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.056 | 286.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.058 | 41.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.058 | 330.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.064 | 71.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.064 | 206.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.067 | 58.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.068 | 175.5 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.069 | 175.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.069 | 71.6 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.078 | 143.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.089 | 175.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.091 | 82.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.097 | 165.4 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.099 | 330.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.103 | 206.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.104 | 234.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.107 | 330.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.107 | 206.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.111 | 234.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.115 | 330.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.116 | 330.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.127 | 330.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.138 | 234.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.142 | 289.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.147 | 206.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.148 | 71.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.150 | 82.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.150 | 234.0 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 0.162 | 58.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.166 | 292.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.182 | 330.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.183 | 286.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 86 | 86 | 0 | 0 | 0 |
86 | 95 | 86 | 0 | 0 | 0 |
86 | 86 | 95 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
75.6 | -35.9 | -35.9 | 0 | 0 | 0 |
-35.9 | 75.6 | -35.9 | 0 | 0 | 0 |
-35.9 | -35.9 | 75.6 | 0 | 0 | 0 |
0 | 0 | 0 | 16.9 | 0 | 0 |
0 | 0 | 0 | 0 | 16.9 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy13.49 |
Poisson's Ratio0.38 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCa2In (mp-976261) | 0.0000 | 0.030 | 3 |
Al2CoRu (mp-862695) | 0.0000 | 0.000 | 3 |
LiAc2Ru (mp-862686) | 0.0000 | 0.000 | 3 |
TmInRh2 (mp-865211) | 0.0000 | 0.000 | 3 |
YMgAg2 (mp-866162) | 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 |
AlNi3 (mp-672232) | 0.0000 | 0.054 | 2 |
Mn3Al (mp-973149) | 0.0000 | 0.069 | 2 |
Si3F (mp-972767) | 0.0000 | 0.786 | 2 |
MnS (mp-556853) | 0.0000 | 0.501 | 2 |
LaCd3 (mp-862559) | 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: Mg_pv Ag Rh_pv |
Final Energy/Atom-3.7298 eV |
Corrected Energy-14.9193 eV
-14.9193 eV = -14.9193 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)