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CsFe4As3

Alexandria ALEX

Alex-ID: agm002272151 · Space group: P4/mmm (#123)

Basic Information

Formula
CsFe4As3
Alex-ID
agm002272151
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
152.51
ų
Cell a
3.7274
Å
Cell b
3.7274
Å
Cell c
10.9770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsFe4As3
Cs
1.00 · 12.5%
As
3.00 · 37.5%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1020
eV/atom
Formation energy
-0.1198
eV/atom
Corrected total energy
-49.6145
eV
Raw total energy
-49.6145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.9453
Total magnetisation
6.2526
μB

Additional Information

Prototype ID

AB3C4_49_spg123

Decomposition

Cs(FeAs)2 FeAs Fe

Computed at

2018-09-18 21:12:12

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: agm002272151).

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 agm002272151
data_agm002272151
_cell_length_a     3.72745
_cell_length_b     3.72745
_cell_length_c     10.97701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.51317
_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 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.27160 1.00000
  As3 As 0.50000 0.50000 0.72840 1.00000
  Fe1 Fe 0.00000 0.50000 0.13541 1.00000
  Fe2 Fe 0.00000 0.50000 0.86459 1.00000
  Fe3 Fe 0.50000 0.00000 0.86459 1.00000
  Fe4 Fe 0.50000 0.00000 0.13541 1.00000
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