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CsLa

Alexandria ALEX

Alex-ID: agm004445983 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CsLa
Alex-ID
agm004445983
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,900.06
ų
Cell a
14.2614
Å
Cell b
12.0484
Å
Cell c
11.0580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa
Cs
16.00 · 50.0%
La
16.00 · 50.0%

Energy & Stability

Energy above hull
0.8065
eV/atom
Formation energy
0.8065
eV/atom
Corrected total energy
-66.7330
eV
Raw total energy
-66.7330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
60.6225
Total magnetisation
-17.6546
μB

Additional Information

Prototype ID

AB_2183_spg70

Decomposition

La Cs

Computed at

2022-05-31 13:15:12.405470

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: agm004445983).

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 agm004445983
data_agm004445983
_cell_length_a     14.26142
_cell_length_b     12.04838
_cell_length_c     11.05800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1900.06383
_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 0.00000 0.16872 0.00000 1.00000
  Cs2 Cs 0.00000 0.83128 0.00000 1.00000
  Cs3 Cs 0.25000 0.58128 0.25000 1.00000
  Cs4 Cs 0.25000 0.91872 0.25000 1.00000
  Cs5 Cs 0.00000 0.66872 0.50000 1.00000
  Cs6 Cs 0.00000 0.33128 0.50000 1.00000
  Cs7 Cs 0.25000 0.08128 0.75000 1.00000
  Cs8 Cs 0.25000 0.41872 0.75000 1.00000
  Cs9 Cs 0.50000 0.16872 0.50000 1.00000
  Cs10 Cs 0.50000 0.83128 0.50000 1.00000
  Cs11 Cs 0.75000 0.58128 0.75000 1.00000
  Cs12 Cs 0.75000 0.91872 0.75000 1.00000
  Cs13 Cs 0.50000 0.66872 0.00000 1.00000
  Cs14 Cs 0.50000 0.33128 0.00000 1.00000
  Cs15 Cs 0.75000 0.08128 0.25000 1.00000
  Cs16 Cs 0.75000 0.41872 0.25000 1.00000
  La1 La 0.00000 0.00000 0.37119 1.00000
  La2 La 0.00000 0.00000 0.62881 1.00000
  La3 La 0.25000 0.75000 0.87881 1.00000
  La4 La 0.25000 0.75000 0.62119 1.00000
  La5 La 0.00000 0.50000 0.87119 1.00000
  La6 La 0.00000 0.50000 0.12881 1.00000
  La7 La 0.25000 0.25000 0.37881 1.00000
  La8 La 0.25000 0.25000 0.12119 1.00000
  La9 La 0.50000 0.00000 0.87119 1.00000
  La10 La 0.50000 0.00000 0.12881 1.00000
  La11 La 0.75000 0.75000 0.37881 1.00000
  La12 La 0.75000 0.75000 0.12119 1.00000
  La13 La 0.50000 0.50000 0.37119 1.00000
  La14 La 0.50000 0.50000 0.62881 1.00000
  La15 La 0.75000 0.25000 0.87881 1.00000
  La16 La 0.75000 0.25000 0.62119 1.00000
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