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Rh2C3

Alexandria ALEX

Alex-ID: agm005507653 · Space group: Fdd2 (#43)

Basic Information

Formula
Rh2C3
Alex-ID
agm005507653
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
101.15
ų
Cell a
7.2505
Å
Cell b
5.5397
Å
Cell c
5.4120
Å
α angle
82.90
°
β angle
49.31
°
γ angle
47.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rh2C3
Rh
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.8123
eV/atom
Formation energy
0.8123
eV/atom
Corrected total energy
-76.6259
eV
Raw total energy
-76.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0639
eV
DOS at Fermi level
1.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_561_spg43

Decomposition

C Rh

Computed at

2023-03-19 17:20:13.993168

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: agm005507653).

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 agm005507653
data_agm005507653
_cell_length_a     7.25045
_cell_length_b     5.53969
_cell_length_c     5.41204
_cell_angle_alpha  82.90204
_cell_angle_beta   49.30510
_cell_angle_gamma  47.79286
_cell_volume       101.14612
_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
  Rh1 Rh 0.14244 0.81896 0.56526 1.00000
  Rh2 Rh 0.47334 0.56526 0.81896 1.00000
  Rh3 Rh 0.43104 0.10756 0.77666 1.00000
  Rh4 Rh 0.68474 0.77666 0.10756 1.00000
  C1 C 0.88447 0.34004 0.19123 1.00000
  C2 C 0.58427 0.19123 0.34004 1.00000
  C3 C 0.90996 0.36553 0.66573 1.00000
  C4 C 0.05877 0.66573 0.36553 1.00000
  C5 C 0.91548 0.08452 0.08452 1.00000
  C6 C 0.16548 0.33452 0.33452 1.00000
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