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Cs(Fe2As)2

Alexandria ALEX

Alex-ID: agm040809086 · Space group: R-3m (#166)

Basic Information

Formula
Cs(Fe2As)2
Alex-ID
agm040809086
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.00
ų
Cell a
9.7361
Å
Cell b
9.7361
Å
Cell c
9.7361
Å
α angle
23.99
°
β angle
23.99
°
γ angle
23.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Fe2As)2
Cs
1.00 · 14.3%
Fe
4.00 · 57.1%
As
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0247
eV/atom
Formation energy
-0.1706
eV/atom
Corrected total energy
-45.2007
eV
Raw total energy
-45.2007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0660
eV
DOS at Fermi level
4.8592
Total magnetisation
9.0386
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Cs(FeAs)2 Fe

Computed at

2025-06-12 02:07:42

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: agm040809086).

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 agm040809086
data_agm040809086
_cell_length_a     9.73607
_cell_length_b     9.73607
_cell_length_c     9.73607
_cell_angle_alpha  23.98507
_cell_angle_beta   23.98507
_cell_angle_gamma  23.98507
_cell_volume       133.99631
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.85179 0.85179 0.85179 1.00000
  Fe2 Fe 0.14821 0.14821 0.14821 1.00000
  Fe3 Fe 0.54194 0.54194 0.54194 1.00000
  Fe4 Fe 0.45806 0.45806 0.45806 1.00000
  As1 As 0.76377 0.76377 0.76377 1.00000
  As2 As 0.23623 0.23623 0.23623 1.00000
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