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CsLa

Alexandria ALEX

Alex-ID: agm004445862 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
CsLa
Alex-ID
agm004445862
Elements
2
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
394.41
ų
Cell a
7.3336
Å
Cell b
7.3336
Å
Cell c
7.3336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa
Cs
4.00 · 50.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4866
eV/atom
Formation energy
1.4866
eV/atom
Corrected total energy
-11.2426
eV
Raw total energy
-11.2426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_512_spg216

Decomposition

La Cs

Computed at

2022-05-31 12:56:07.314200

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: agm004445862).

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 agm004445862
data_agm004445862
_cell_length_a     7.33356
_cell_length_b     7.33356
_cell_length_c     7.33356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.40694
_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 0.25000 0.25000 0.25000 1.00000
  Cs2 Cs 0.25000 0.75000 0.75000 1.00000
  Cs3 Cs 0.75000 0.25000 0.75000 1.00000
  Cs4 Cs 0.75000 0.75000 0.25000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.50000 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
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