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Ce2Re5C4

Alexandria ALEX

Alex-ID: agm003365962 · Space group: Fmmm (#69)

Basic Information

Formula
Ce2Re5C4
Alex-ID
agm003365962
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
154.00
ų
Cell a
5.4950
Å
Cell b
5.7949
Å
Cell c
6.1415
Å
α angle
77.75
°
β angle
63.43
°
γ angle
61.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Re5C4
Ce
2.00 · 18.2%
Re
5.00 · 45.5%
C
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3074
eV/atom
Formation energy
0.1171
eV/atom
Corrected total energy
-109.7161
eV
Raw total energy
-109.7161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Re2C Ce2Re2C3 Re

Computed at

2022-02-05 01:00:15.915966

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: agm003365962).

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 agm003365962
data_agm003365962
_cell_length_a     5.49498
_cell_length_b     5.79492
_cell_length_c     6.14154
_cell_angle_alpha  77.75435
_cell_angle_beta   63.42544
_cell_angle_gamma  61.69792
_cell_volume       153.99611
_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
  Ce1 Ce 0.85535 0.00000 0.28929 1.00000
  Ce2 Ce 0.14465 0.00000 0.71071 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Re3 Re 0.50000 0.50000 0.00000 1.00000
  Re4 Re 0.25000 0.50000 0.50000 1.00000
  Re5 Re 0.75000 0.50000 0.50000 1.00000
  C1 C 0.47454 0.31700 0.73393 1.00000
  C2 C 0.52546 0.68300 0.26607 1.00000
  C3 C 0.20846 0.31700 0.26607 1.00000
  C4 C 0.79154 0.68300 0.73393 1.00000
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