Navigation

HEAS Data Platform · Materials Science Database

CsLa

Alexandria ALEX

Alex-ID: agm004445987 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
CsLa
Alex-ID
agm004445987
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
752.17
ų
Cell a
9.0944
Å
Cell b
9.0944
Å
Cell c
9.0944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa
Cs
6.00 · 50.0%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
1.7555
eV/atom
Formation energy
1.7555
eV/atom
Corrected total energy
-13.6371
eV
Raw total energy
-13.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9688
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

La Cs

Computed at

2022-05-30 02:28:59.724291

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: agm004445987).

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 agm004445987
data_agm004445987
_cell_length_a     9.09436
_cell_length_b     9.09436
_cell_length_c     9.09436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       752.17072
_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 0.00000 0.50000 1.00000
  Cs2 Cs 0.75000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.25000 1.00000
  Cs4 Cs 0.00000 0.50000 0.75000 1.00000
  Cs5 Cs 0.50000 0.25000 0.00000 1.00000
  Cs6 Cs 0.50000 0.75000 0.00000 1.00000
  La1 La 0.25000 0.50000 0.00000 1.00000
  La2 La 0.75000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.25000 1.00000
  La4 La 0.50000 0.00000 0.75000 1.00000
  La5 La 0.00000 0.25000 0.50000 1.00000
  La6 La 0.00000 0.75000 0.50000 1.00000
Get direct link