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Re5C7

Alexandria ALEX

Alex-ID: agm005508876 · Space group: I4mm (#107)

Basic Information

Formula
Re5C7
Alex-ID
agm005508876
Elements
2
Sites
12
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
123.09
ų
Cell a
5.4903
Å
Cell b
5.4903
Å
Cell c
5.4903
Å
α angle
103.80
°
β angle
103.80
°
γ angle
121.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5C7
Re
5.00 · 41.7%
C
7.00 · 58.3%

Energy & Stability

Energy above hull
0.9669
eV/atom
Formation energy
0.9459
eV/atom
Corrected total energy
-115.4571
eV
Raw total energy
-115.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_55_spg107

Decomposition

Re2C C

Computed at

2023-03-29 01:02:20

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: agm005508876).

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 agm005508876
data_agm005508876
_cell_length_a     5.49027
_cell_length_b     5.49027
_cell_length_c     5.49027
_cell_angle_alpha  103.79893
_cell_angle_beta   103.79893
_cell_angle_gamma  121.53156
_cell_volume       123.09219
_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
  Re1 Re 0.91148 0.91148 0.00000 1.00000
  Re2 Re 0.70320 0.30552 1.00000 1.00000
  Re3 Re 0.30552 0.70320 1.00000 1.00000
  Re4 Re 0.70320 0.70320 0.39767 1.00000
  Re5 Re 0.30552 0.30552 0.60233 1.00000
  C1 C 0.30603 0.30603 1.00000 1.00000
  C2 C 0.38013 0.88013 0.50000 1.00000
  C3 C 0.88013 0.38013 0.50000 1.00000
  C4 C 0.80120 0.10833 0.30714 1.00000
  C5 C 0.80120 0.49406 0.69286 1.00000
  C6 C 0.49406 0.80120 0.69286 1.00000
  C7 C 0.10833 0.80120 0.30714 1.00000
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