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Re5C4

Alexandria ALEX

Alex-ID: agm005502985 · Space group: I4/mmm (#139)

Basic Information

Formula
Re5C4
Alex-ID
agm005502985
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.56
ų
Cell a
7.2985
Å
Cell b
7.2985
Å
Cell c
7.2985
Å
α angle
91.95
°
β angle
91.95
°
γ angle
158.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re5C4
Re
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.0224
eV/atom
Formation energy
0.9943
eV/atom
Corrected total energy
-90.1870
eV
Raw total energy
-90.1870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_13_spg139

Decomposition

Re2C C

Computed at

2023-03-19 12:21:40.591614

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: agm005502985).

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 agm005502985
data_agm005502985
_cell_length_a     7.29854
_cell_length_b     7.29854
_cell_length_c     7.29854
_cell_angle_alpha  91.95013
_cell_angle_beta   91.95013
_cell_angle_gamma  158.73941
_cell_volume       138.55745
_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 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.33306 0.66694 0.00000 1.00000
  Re3 Re 0.66694 0.33306 0.00000 1.00000
  Re4 Re 0.66694 0.66694 0.33389 1.00000
  Re5 Re 0.33306 0.33306 0.66611 1.00000
  C1 C 0.20553 0.00000 0.20553 1.00000
  C2 C 0.79447 0.00000 0.79447 1.00000
  C3 C 0.00000 0.79447 0.79447 1.00000
  C4 C 0.00000 0.20553 0.20553 1.00000
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