La3Ge2S8Cl

Alexandria ALEX

Alex-ID: agm010623765 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

La3Ge2S8Cl

Alex-ID

agm010623765

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

707.66

Å³

Cell a

7.8685

Cell b

8.9098

Cell c

11.1931

α angle

98.99

β angle

90.91

γ angle

113.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3Ge2S8Cl

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

2.00 · 7.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8662

eV/atom

Corrected total energy

-168.8355

Raw total energy

-158.2201

Electronic Structure

Indirect band gap

2.1355

Direct band gap

2.1355

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D8_11_spg15

Decomposition

La3Ge2S8Cl

Computed at

2025-04-02 00:22:07

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010623765).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010623765
data_agm010623765
_cell_length_a     7.86846
_cell_length_b     8.90980
_cell_length_c     11.19309
_cell_angle_alpha  98.99331
_cell_angle_beta   90.91068
_cell_angle_gamma  113.58323
_cell_volume       707.65559
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.07408 0.38589 0.67760 1.00000
  La2 La 0.66657 0.58641 0.82152 1.00000
  La3 La 0.92592 0.61411 0.32240 1.00000
  La4 La 0.33343 0.41359 0.17848 1.00000
  La5 La 0.36291 0.00337 0.75073 1.00000
  La6 La 0.63709 0.99663 0.24927 1.00000
  Ge1 Ge 0.69990 0.30706 0.02415 1.00000
  Ge2 Ge 0.37292 0.68169 0.48058 1.00000
  Ge3 Ge 0.30010 0.69294 0.97585 1.00000
  Ge4 Ge 0.62708 0.31831 0.51942 1.00000
  S1 S 0.90839 0.28370 0.14797 1.00000
  S2 S 0.60165 0.70743 0.36033 1.00000
  S3 S 0.09161 0.71630 0.85203 1.00000
  S4 S 0.39835 0.29257 0.63967 1.00000
  S5 S 0.40519 0.13535 0.03542 1.00000
  S6 S 0.26121 0.87156 0.47178 1.00000
  S7 S 0.59481 0.86465 0.96458 1.00000
  S8 S 0.73879 0.12844 0.52822 1.00000
  S9 S 0.73826 0.27861 0.82650 1.00000
  S10 S 0.44616 0.70777 0.67703 1.00000
  S11 S 0.26174 0.72139 0.17350 1.00000
  S12 S 0.55384 0.29223 0.32297 1.00000
  S13 S 0.71731 0.56517 0.08588 1.00000
  S14 S 0.14735 0.43078 0.40992 1.00000
  S15 S 0.28269 0.43483 0.91412 1.00000
  S16 S 0.85265 0.56922 0.59008 1.00000
  Cl1 Cl 0.97313 0.95398 0.25886 1.00000
  Cl2 Cl 0.02687 0.04602 0.74114 1.00000

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