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CsSrFe2

Alexandria ALEX

Alex-ID: agm002829203 · Space group: I-42d (#122)

Basic Information

Formula
CsSrFe2
Alex-ID
agm002829203
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
240.74
ų
Cell a
8.7549
Å
Cell b
8.7549
Å
Cell c
6.9418
Å
α angle
50.91
°
β angle
50.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrFe2
Cs
2.00 · 25.0%
Sr
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4431
eV/atom
Formation energy
1.4431
eV/atom
Corrected total energy
-27.3979
eV
Raw total energy
-27.3979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.1086
Total magnetisation
10.1827
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs Sr Fe

Computed at

2016-11-02 00:36:17

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: agm002829203).

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 agm002829203
data_agm002829203
_cell_length_a     8.75489
_cell_length_b     8.75489
_cell_length_c     6.94184
_cell_angle_alpha  50.90647
_cell_angle_beta   50.90647
_cell_angle_gamma  90.00000
_cell_volume       240.74257
_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
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.62114 0.12500 0.25000 1.00000
  Fe2 Fe 0.12886 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.37886 0.75000 1.00000
  Fe4 Fe 0.87500 0.87114 0.75000 1.00000
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