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ReC

Alexandria ALEX

Alex-ID: agm004449038 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
ReC
Alex-ID
agm004449038
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
472.18
ų
Cell a
7.7312
Å
Cell b
8.3571
Å
Cell c
7.3081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReC
Re
16.00 · 50.0%
C
16.00 · 50.0%

Energy & Stability

Energy above hull
0.7982
eV/atom
Formation energy
0.7730
eV/atom
Corrected total energy
-322.0149
eV
Raw total energy
-322.0149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
13.9871
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2263_spg70

Decomposition

Re2C C

Computed at

2022-05-29 17:20:21.952883

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: agm004449038).

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 agm004449038
data_agm004449038
_cell_length_a     7.73124
_cell_length_b     8.35711
_cell_length_c     7.30805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.17893
_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 0.65738 0.00000 1.00000
  Re2 Re 0.00000 0.34262 0.00000 1.00000
  Re3 Re 0.25000 0.09262 0.25000 1.00000
  Re4 Re 0.25000 0.40738 0.25000 1.00000
  Re5 Re 0.00000 0.15738 0.50000 1.00000
  Re6 Re 0.00000 0.84262 0.50000 1.00000
  Re7 Re 0.25000 0.59262 0.75000 1.00000
  Re8 Re 0.25000 0.90738 0.75000 1.00000
  Re9 Re 0.50000 0.65738 0.50000 1.00000
  Re10 Re 0.50000 0.34262 0.50000 1.00000
  Re11 Re 0.75000 0.09262 0.75000 1.00000
  Re12 Re 0.75000 0.40738 0.75000 1.00000
  Re13 Re 0.50000 0.15738 0.00000 1.00000
  Re14 Re 0.50000 0.84262 0.00000 1.00000
  Re15 Re 0.75000 0.59262 0.25000 1.00000
  Re16 Re 0.75000 0.90738 0.25000 1.00000
  C1 C 0.71047 0.00000 0.00000 1.00000
  C2 C 0.28953 0.00000 0.00000 1.00000
  C3 C 0.53953 0.75000 0.25000 1.00000
  C4 C 0.96047 0.75000 0.25000 1.00000
  C5 C 0.71047 0.50000 0.50000 1.00000
  C6 C 0.28953 0.50000 0.50000 1.00000
  C7 C 0.53953 0.25000 0.75000 1.00000
  C8 C 0.96047 0.25000 0.75000 1.00000
  C9 C 0.21047 0.00000 0.50000 1.00000
  C10 C 0.78953 0.00000 0.50000 1.00000
  C11 C 0.03953 0.75000 0.75000 1.00000
  C12 C 0.46047 0.75000 0.75000 1.00000
  C13 C 0.21047 0.50000 0.00000 1.00000
  C14 C 0.78953 0.50000 0.00000 1.00000
  C15 C 0.03953 0.25000 0.25000 1.00000
  C16 C 0.46047 0.25000 0.25000 1.00000
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