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Cs2FeSb

Alexandria ALEX

Alex-ID: agm002274403 · Space group: Amm2 (#38)

Basic Information

Formula
Cs2FeSb
Alex-ID
agm002274403
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
338.82
ų
Cell a
7.3673
Å
Cell b
6.5694
Å
Cell c
7.3673
Å
α angle
90.00
°
β angle
108.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FeSb
Cs
4.00 · 50.0%
Sb
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3026
eV/atom
Formation energy
-0.0004
eV/atom
Corrected total energy
-28.5992
eV
Raw total energy
-28.5992
eV

Electronic Structure

Indirect band gap
0.3331
eV
Direct band gap
0.3628
eV
DOS at Fermi level
1.1148
Total magnetisation
6.0137
μB

Additional Information

Prototype ID

ABC2_46_spg63

Decomposition

Cs2Sb Fe

Computed at

2018-12-31 09:45:32

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: agm002274403).

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 agm002274403
data_agm002274403
_cell_length_a     7.36728
_cell_length_b     6.56935
_cell_length_c     7.36728
_cell_angle_alpha  90.00000
_cell_angle_beta   108.15132
_cell_angle_gamma  90.00000
_cell_volume       338.81958
_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 0.51226 0.25000 0.84106 1.00000
  Cs2 Cs 0.18155 0.75000 0.51768 1.00000
  Cs3 Cs 0.84106 0.25000 0.51226 1.00000
  Cs4 Cs 0.51768 0.75000 0.18156 1.00000
  Sb1 Sb 0.73771 0.75000 0.73772 1.00000
  Sb2 Sb 0.19225 0.25000 0.19225 1.00000
  Fe1 Fe 0.00875 0.91951 0.00875 1.00000
  Fe2 Fe 0.00875 0.58049 0.00875 1.00000
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