Final Magnetic Moment0.010 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-0.071 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaMg3 |
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*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.001 | 281.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.001 | 225.4 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.004 | 225.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.013 | 281.8 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.013 | 292.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.019 | 281.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.024 | 56.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.026 | 225.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.027 | 292.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.027 | 112.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.030 | 159.4 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.033 | 281.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.036 | 318.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.047 | 281.8 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.066 | 239.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.066 | 292.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.071 | 318.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.073 | 318.8 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.078 | 169.1 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.079 | 318.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.086 | 281.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.089 | 292.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.089 | 292.8 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.094 | 281.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.096 | 159.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.099 | 225.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.100 | 112.7 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.102 | 281.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.104 | 112.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.104 | 239.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.109 | 225.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.114 | 159.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.117 | 159.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.121 | 79.7 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.123 | 292.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.129 | 159.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.135 | 281.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.139 | 292.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.143 | 112.7 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.149 | 97.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.155 | 169.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.156 | 225.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.158 | 239.1 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.161 | 79.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.161 | 159.4 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.164 | 292.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.171 | 56.4 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.173 | 239.1 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.173 | 79.7 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.176 | 112.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | 27 | 27 | 0 | 0 | 0 |
27 | 57 | 27 | 0 | 0 | 0 |
27 | 27 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
25.3 | -8.1 | -8.1 | 0 | 0 | 0 |
-8.1 | 25.3 | -8.1 | 0 | 0 | 0 |
-8.1 | -8.1 | 25.3 | 0 | 0 | 0 |
0 | 0 | 0 | 27.8 | 0 | 0 |
0 | 0 | 0 | 0 | 27.8 | 0 |
0 | 0 | 0 | 0 | 0 | 27.8 |
Shear Modulus GV28 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR37 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH37 GPa |
Elastic Anisotropy0.98 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSnRh2 (mp-4990) | 0.0000 | 0.000 | 3 |
Mn2CoGe (mp-22289) | 0.0000 | 0.035 | 3 |
ScAlPd2 (mp-16524) | 0.0000 | 0.000 | 3 |
LiIn2Ir (mp-31208) | 0.0000 | 0.000 | 3 |
NdInCu2 (mp-21360) | 0.0000 | 0.017 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
Rb3Bi (mp-23304) | 0.0000 | 0.028 | 2 |
Sr3In (mp-31349) | 0.0000 | 0.131 | 2 |
LiGa (mp-1307) | 0.0000 | 0.000 | 2 |
Li3Hg (mp-1646) | 0.0000 | 0.000 | 2 |
NaTl (mp-1564) | 0.0000 | 0.000 | 2 |
Eu (mp-20071) | 0.0000 | 0.085 | 1 |
Th (mp-11343) | 0.0000 | 0.161 | 1 |
Ba (mp-122) | 0.0000 | 0.000 | 1 |
Np (mp-10207) | 0.0000 | 0.447 | 1 |
Gd (mp-11421) | 0.0000 | 0.088 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Mg_pv |
Final Energy/Atom-2.5028 eV |
Corrected Energy-10.0111 eV
Uncorrected energy = -10.0111 eV
Corrected energy = -10.0111 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)