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La6As3S2Br

Alexandria ALEX

Alex-ID: agm004596830 · Space group: C2/m (#12)

Basic Information

Formula
La6As3S2Br
Alex-ID
agm004596830
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.86
ų
Cell a
4.3087
Å
Cell b
8.5945
Å
Cell c
9.5879
Å
α angle
102.11
°
β angle
102.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6As3S2Br
La
6.00 · 50.0%
As
3.00 · 25.0%
S
2.00 · 16.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-1.8860
eV/atom
Corrected total energy
-76.0731
eV
Raw total energy
-74.7461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
5.6876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3As2Br La6As5Br LaS

Computed at

2022-06-29 21:28:43.264890

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: agm004596830).

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 agm004596830
data_agm004596830
_cell_length_a     4.30871
_cell_length_b     8.59446
_cell_length_c     9.58794
_cell_angle_alpha  102.11267
_cell_angle_beta   102.98488
_cell_angle_gamma  90.00000
_cell_volume       337.85550
_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 0.32603 0.90863 0.65206 1.00000
  La2 La 0.66833 0.58211 0.33667 1.00000
  La3 La 0.67397 0.09137 0.34794 1.00000
  La4 La 0.00285 0.26731 0.00571 1.00000
  La5 La 0.99715 0.73269 0.99429 1.00000
  La6 La 0.33167 0.41789 0.66333 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83700 0.16578 0.67400 1.00000
  As3 As 0.16300 0.83422 0.32600 1.00000
  S1 S 0.83274 0.66658 0.66547 1.00000
  S2 S 0.16726 0.33342 0.33453 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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