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CsFe

Alexandria ALEX

Alex-ID: agm004444396 · Space group: Pm-3n (#223)

Basic Information

Formula
CsFe
Alex-ID
agm004444396
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
1,120.31
ų
Cell a
10.3860
Å
Cell b
10.3860
Å
Cell c
10.3860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFe
Cs
6.00 · 50.0%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
1.8856
eV/atom
Formation energy
1.8856
eV/atom
Corrected total energy
-33.2875
eV
Raw total energy
-33.2875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
60.1580
Total magnetisation
17.8882
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Fe Cs

Computed at

2022-06-02 14:10:31.061011

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: agm004444396).

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 agm004444396
data_agm004444396
_cell_length_a     10.38595
_cell_length_b     10.38595
_cell_length_c     10.38595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1120.31162
_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
  Fe1 Fe 0.25000 0.50000 0.00000 1.00000
  Fe2 Fe 0.75000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.25000 1.00000
  Fe4 Fe 0.50000 0.00000 0.75000 1.00000
  Fe5 Fe 0.00000 0.25000 0.50000 1.00000
  Fe6 Fe 0.00000 0.75000 0.50000 1.00000
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