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Cs(ReC)2

Alexandria ALEX

Alex-ID: agm002964019 · Space group: P4/mbm (#127)

Basic Information

Formula
Cs(ReC)2
Alex-ID
agm002964019
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
176.20
ų
Cell a
7.8407
Å
Cell b
7.8407
Å
Cell c
2.8662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(ReC)2
Cs
2.00 · 20.0%
Re
4.00 · 40.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
1.9259
eV/atom
Formation energy
1.8922
eV/atom
Corrected total energy
-69.4793
eV
Raw total energy
-69.4792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Re2C Cs CsC8

Computed at

2016-12-06 19:29:28

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: agm002964019).

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 agm002964019
data_agm002964019
_cell_length_a     7.84069
_cell_length_b     7.84069
_cell_length_c     2.86619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.20319
_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 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.39235 0.89235 0.00000 1.00000
  Re2 Re 0.89235 0.60765 0.00000 1.00000
  Re3 Re 0.60765 0.10765 0.00000 1.00000
  Re4 Re 0.10765 0.39235 0.00000 1.00000
  C1 C 0.10490 0.60490 0.50000 1.00000
  C2 C 0.60490 0.89510 0.50000 1.00000
  C3 C 0.89510 0.39510 0.50000 1.00000
  C4 C 0.39510 0.10490 0.50000 1.00000
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