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ReC2

Alexandria ALEX

Alex-ID: agm005452369 · Space group: C2/m (#12)

Basic Information

Formula
ReC2
Alex-ID
agm005452369
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
55.21
ų
Cell a
5.5735
Å
Cell b
5.5735
Å
Cell c
3.8132
Å
α angle
85.24
°
β angle
85.24
°
γ angle
27.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReC2
Re
2.00 · 33.3%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
0.8352
eV/atom
Formation energy
0.8184
eV/atom
Corrected total energy
-56.8812
eV
Raw total energy
-56.8812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
1.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2353_spg12

Decomposition

Re2C C

Computed at

2023-03-19 07:20:34.613488

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: agm005452369).

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 agm005452369
data_agm005452369
_cell_length_a     5.57354
_cell_length_b     5.57354
_cell_length_c     3.81324
_cell_angle_alpha  85.23975
_cell_angle_beta   85.23975
_cell_angle_gamma  27.89239
_cell_volume       55.21208
_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 0.11687 0.11687 0.98109 1.00000
  Re2 Re 0.88313 0.88313 0.01891 1.00000
  C1 C 0.77140 0.77140 0.57110 1.00000
  C2 C 0.50628 0.50628 0.30891 1.00000
  C3 C 0.49372 0.49372 0.69109 1.00000
  C4 C 0.22860 0.22860 0.42890 1.00000
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