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Re3C2

Alexandria ALEX

Alex-ID: agm005508029 · Space group: Fdd2 (#43)

Basic Information

Formula
Re3C2
Alex-ID
agm005508029
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
116.78
ų
Cell a
7.7434
Å
Cell b
6.3722
Å
Cell c
5.2280
Å
α angle
83.12
°
β angle
54.79
°
γ angle
42.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re3C2
Re
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3543
eV/atom
Formation energy
0.3240
eV/atom
Corrected total energy
-108.3437
eV
Raw total energy
-108.3437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
6.4311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

Re2C C

Computed at

2023-03-19 17:17:25.209096

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: agm005508029).

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 agm005508029
data_agm005508029
_cell_length_a     7.74338
_cell_length_b     6.37219
_cell_length_c     5.22800
_cell_angle_alpha  83.12390
_cell_angle_beta   54.78577
_cell_angle_gamma  42.09034
_cell_volume       116.77572
_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 0.76283 0.57009 0.22557 1.00000
  Re2 Re 0.44150 0.22557 0.57009 1.00000
  Re3 Re 0.67991 0.48717 0.80850 1.00000
  Re4 Re 0.02443 0.80850 0.48717 1.00000
  Re5 Re 0.09870 0.90130 0.90130 1.00000
  Re6 Re 0.34870 0.15130 0.15130 1.00000
  C1 C 0.25776 0.90600 0.39703 1.00000
  C2 C 0.43920 0.39703 0.90600 1.00000
  C3 C 0.34400 0.99224 0.81080 1.00000
  C4 C 0.85297 0.81080 0.99224 1.00000
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