material
Ba4LaGe3SbSe13
ID:
mp-683936
DOI:
10.17188/1283801
Final Magnetic Moment0.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.181 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.233 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
sign indicates spin ↑ ↓
X-Ray Diffraction
-
Select radiation source:
- Cu
- Ag
- Mo
- Fe
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%)
X-Ray Absorption Spectra
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Download spectra for every symmetrically equivalent absorption site in the structure.
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Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ba2GeO4 (mp-780263) | 0.7265 | 0.000 | 3 |
| K3AsO4 (mp-680301) | 0.6691 | 0.000 | 3 |
| Ba5Fe4S11 (mp-618964) | 0.6273 | 0.099 | 3 |
| Ba2TiO4 (mp-554529) | 0.7109 | 0.001 | 3 |
| K2CoCl4 (mp-23515) | 0.7223 | 0.000 | 3 |
| Rb3Ce(PSe4)2 (mp-669351) | 0.6949 | 0.000 | 4 |
| RbLaSiS4 (mp-18658) | 0.6777 | 0.000 | 4 |
| TlBi(PSe3)2 (mp-567917) | 0.6857 | 0.001 | 4 |
| K3Nb(SO4)4 (mp-559516) | 0.6938 | 0.000 | 4 |
| K3Pu(PS4)2 (mp-510006) | 0.6757 | 0.123 | 4 |
| K2CuS(ClO2)2 (mp-560601) | 0.6068 | 0.000 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv La Ge_d Sb Se |
Final Energy/Atom-4.6360 eV |
Corrected Energy-407.9693 eV
-407.9693 eV = -407.9693 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 413611
Submitted by
User remarks:
- Tetrabarium lanthanum tris(tetraselenogermanate) selenide antimonide
- High pressure experimental phase
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)