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Cs2ReF

Alexandria ALEX

Alex-ID: agm005494790 · Space group: I-42d (#122)

Basic Information

Formula
Cs2ReF
Alex-ID
agm005494790
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
344.32
ų
Cell a
7.6626
Å
Cell b
7.6626
Å
Cell c
7.6626
Å
α angle
112.07
°
β angle
112.07
°
γ angle
104.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ReF
Cs
4.00 · 50.0%
Re
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
1.6125
eV/atom
Formation energy
0.1749
eV/atom
Corrected total energy
-29.7641
eV
Raw total energy
-29.7640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1719
Total magnetisation
7.9887
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Cs Re CsF

Computed at

2023-03-21 02:08:38.969378

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: agm005494790).

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 agm005494790
data_agm005494790
_cell_length_a     7.66260
_cell_length_b     7.66260
_cell_length_c     7.66260
_cell_angle_alpha  112.07495
_cell_angle_beta   112.07495
_cell_angle_gamma  104.38059
_cell_volume       344.31666
_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 0.21038 0.62500 0.08538 1.00000
  Cs2 Cs 0.53962 0.12500 0.91462 1.00000
  Cs3 Cs 0.37500 0.46038 0.58538 1.00000
  Cs4 Cs 0.87500 0.78962 0.41462 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  F1 F 0.25000 0.75000 0.50000 1.00000
  F2 F 0.50000 0.50000 0.00000 1.00000
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