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La6Ge2AsBr3

Alexandria ALEX

Alex-ID: agm034127939 · Space group: C2/m (#12)

Basic Information

Formula
La6Ge2AsBr3
Alex-ID
agm034127939
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.31
ų
Cell a
9.9062
Å
Cell b
9.9062
Å
Cell c
8.8655
Å
α angle
76.36
°
β angle
103.64
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Ge2AsBr3
La
6.00 · 50.0%
Ge
2.00 · 16.7%
As
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.3404
eV/atom
Corrected total energy
-64.5521
eV
Raw total energy
-64.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
7.1908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La2GeBr La6GeAs3Br2 La3GeBr3 La

Computed at

2025-01-20 20:16:59

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: agm034127939).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034127939
data_agm034127939
_cell_length_a     9.90615
_cell_length_b     9.90615
_cell_length_c     8.86551
_cell_angle_alpha  76.36076
_cell_angle_beta   103.63924
_cell_angle_gamma  154.28217
_cell_volume       366.31293
_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 0.33990 0.66010 0.40094 1.00000
  La2 La 0.67304 0.32696 0.06660 1.00000
  La3 La 0.66010 0.33990 0.59906 1.00000
  La4 La 0.00675 0.99325 0.73269 1.00000
  La5 La 0.99325 0.00675 0.26731 1.00000
  La6 La 0.32696 0.67304 0.93340 1.00000
  Ge1 Ge 0.83375 0.16625 0.16825 1.00000
  Ge2 Ge 0.16625 0.83375 0.83175 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83282 0.16718 0.66703 1.00000
  Br3 Br 0.16718 0.83282 0.33297 1.00000
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