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CsLa2(BS3)2

Alexandria ALEX

Alex-ID: agm004575469 · Space group: C2/m (#12)

Basic Information

Formula
CsLa2(BS3)2
Alex-ID
agm004575469
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.06
ų
Cell a
7.4771
Å
Cell b
7.5159
Å
Cell c
7.6221
Å
α angle
114.08
°
β angle
89.97
°
γ angle
60.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa2(BS3)2
Cs
1.00 · 9.1%
La
2.00 · 18.2%
B
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2447
eV/atom
Formation energy
-1.5232
eV/atom
Corrected total energy
-65.5865
eV
Raw total energy
-61.6057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.9686
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

B2S3 CsBS2 La2S3 Cs4(BS)9

Computed at

2022-06-23 06:17:00.493186

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: agm004575469).

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 agm004575469
data_agm004575469
_cell_length_a     7.47707
_cell_length_b     7.51590
_cell_length_c     7.62209
_cell_angle_alpha  114.07872
_cell_angle_beta   89.96531
_cell_angle_gamma  60.21698
_cell_volume       328.05505
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  La1 La 0.82829 0.34344 0.82957 1.00000
  La2 La 0.17171 0.65656 0.17043 1.00000
  B1 B 0.15214 0.69651 0.75695 1.00000
  B2 B 0.84786 0.30349 0.24305 1.00000
  S1 S 0.39405 0.63179 0.84248 1.00000
  S2 S 0.02494 0.36880 0.15793 1.00000
  S3 S 0.07620 0.84876 0.60728 1.00000
  S4 S 0.97506 0.63120 0.84207 1.00000
  S5 S 0.92380 0.15124 0.39272 1.00000
  S6 S 0.60595 0.36821 0.15752 1.00000
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