Final Magnetic Moment0.242 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-0.017 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density3.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeMg5 + CeMg2 |
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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 0.000 | 94.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.000 | 272.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.000 | 231.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 0.000 | 283.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.000 | 283.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.001 | 272.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.003 | 54.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.003 | 283.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.005 | 272.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.005 | 77.2 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.006 | 94.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.007 | 218.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.008 | 308.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.013 | 94.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.015 | 218.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.016 | 218.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.018 | 231.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.023 | 218.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.024 | 109.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.026 | 218.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.030 | 231.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.032 | 109.1 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.032 | 154.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.042 | 77.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.043 | 272.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.050 | 218.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.054 | 272.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.055 | 54.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.059 | 272.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.064 | 272.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.068 | 231.5 |
InP (mp-20351) | <1 1 1> | <1 1 0> | 0.073 | 308.6 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 0.073 | 308.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 0.076 | 308.6 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 0.076 | 308.6 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.077 | 109.1 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.078 | 283.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.080 | 272.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.089 | 154.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.091 | 283.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.094 | 272.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.118 | 154.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.121 | 218.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.128 | 283.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.139 | 308.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.144 | 272.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.148 | 218.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 0.150 | 272.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.152 | 231.5 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.155 | 308.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 26 | 26 | 0 | 0 | 0 |
26 | 62 | 26 | 0 | 0 | 0 |
26 | 26 | 62 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.8 | -6.5 | -6.5 | 0 | 0 | 0 |
-6.5 | 21.8 | -6.5 | 0 | 0 | 0 |
-6.5 | -6.5 | 21.8 | 0 | 0 | 0 |
0 | 0 | 0 | 24.4 | 0 | 0 |
0 | 0 | 0 | 0 | 24.4 | 0 |
0 | 0 | 0 | 0 | 0 | 24.4 |
Shear Modulus GV32 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy0.91 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3Ag2Ge3 (mp-29166) | 0.1861 | 0.063 | 3 |
Li3Si3Ag2 (mp-29165) | 0.0586 | 0.147 | 3 |
PuCdAu2 (mp-862859) | 0.1881 | 0.431 | 3 |
EuAg2Sn (mp-865192) | 0.1470 | 0.016 | 3 |
UAl2Cu (mp-19872) | 0.1861 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.2405 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.2405 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.2405 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.2405 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.2405 | 0.028 | 4 |
NaTa3 (mp-977140) | 0.0439 | 0.799 | 2 |
Rb3Ir (mp-974949) | 0.0293 | 0.791 | 2 |
Hf2Tl (mp-1009238) | 0.0254 | 0.035 | 2 |
NiHg (mp-1008) | 0.0039 | 0.219 | 2 |
CsAl (mp-1063660) | 0.0367 | 0.509 | 2 |
Be (mp-20) | 0.0769 | 0.096 | 1 |
Cs (mp-1) | 0.1027 | 0.039 | 1 |
S (mp-1063988) | 0.2207 | 1.137 | 1 |
Sb (mp-7761) | 0.1149 | 0.239 | 1 |
V (mp-146) | 0.2325 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Mg_pv |
Final Energy/Atom-2.6981 eV |
Corrected Energy-10.7923 eV
Uncorrected energy = -10.7923 eV
Corrected energy = -10.7923 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)