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Cs(FeSb)2

Alexandria ALEX

Alex-ID: agm002336166 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs(FeSb)2
Alex-ID
agm002336166
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.02
ų
Cell a
3.6866
Å
Cell b
3.6851
Å
Cell c
9.7754
Å
α angle
79.16
°
β angle
79.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(FeSb)2
Cs
1.00 · 20.0%
Sb
2.00 · 40.0%
Fe
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-26.1872
eV
Raw total energy
-26.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.0721
Total magnetisation
3.8814
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

CsSb2 Fe

Computed at

2019-01-31 17:47:47

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: agm002336166).

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 agm002336166
data_agm002336166
_cell_length_a     3.68660
_cell_length_b     3.68512
_cell_length_c     9.77537
_cell_angle_alpha  79.15650
_cell_angle_beta   79.15209
_cell_angle_gamma  89.99773
_cell_volume       128.01574
_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
  Sb1 Sb 0.34872 0.34872 0.30262 1.00000
  Sb2 Sb 0.65128 0.65128 0.69738 1.00000
  Fe1 Fe 0.75007 0.24995 0.49998 1.00000
  Fe2 Fe 0.24993 0.75005 0.50002 1.00000
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