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-0.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MgSi + BaMgSi |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 308.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 163.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 308.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 290.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 290.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 327.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 345.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 345.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 254.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 90.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 345.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 363.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 72.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 181.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 199.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 308.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 236.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 345.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 218.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 72.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 272.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 236.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 72.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 127.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 363.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 109.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 145.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 181.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 290.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 290.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 218.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 345.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 308.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 16 | 11 | 6 | 0 | 0 |
16 | 91 | 11 | -6 | 0 | 0 |
11 | 11 | 88 | 0 | 0 | 0 |
6 | -6 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 6 |
0 | 0 | 0 | 0 | 6 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.7 | -2.1 | -1.2 | -3.3 | 0 | 0 |
-2.1 | 11.7 | -1.2 | 3.3 | 0 | 0 |
-1.2 | -1.2 | 11.7 | 0 | 0 | 0 |
-3.3 | 3.3 | 0 | 41.7 | 0 | 0 |
0 | 0 | 0 | 0 | 41.7 | -6.6 |
0 | 0 | 0 | 0 | -6.6 | 27.8 |
Shear Modulus GV33 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR38 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu(Ag2Sb)2 (mp-1078223) | 0.6619 | 0.003 | 3 |
Ce2SeF4 (mp-27617) | 0.3765 | 0.000 | 3 |
Sr(Li2P)2 (mp-570097) | 0.3144 | 0.000 | 3 |
Ca(Cu2As)2 (mp-28006) | 0.6901 | 0.004 | 3 |
Sr(Ag2Sb)2 (mp-1077980) | 0.5912 | 0.000 | 3 |
BaLi2(MgGe)2 (mp-569396) | 0.0651 | 0.000 | 4 |
EuTl2 (mp-30630) | 0.6987 | 0.000 | 2 |
EuIn2 (mp-636316) | 0.6554 | 0.000 | 2 |
YbIn2 (mp-568058) | 0.6730 | 0.000 | 2 |
ThHg2 (mp-2215) | 0.6602 | 0.000 | 2 |
CaIn2 (mp-21068) | 0.7033 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Li_sv Mg_pv Si |
Final Energy/Atom-3.1322 eV |
Corrected Energy-21.9255 eV
-21.9255 eV = -21.9255 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)