Navigation

HEAS Data Platform · Materials Science Database

Ac6Rh2CBr2

Alexandria ALEX

Alex-ID: agm004582995 · Space group: C2/m (#12)

Basic Information

Formula
Ac6Rh2CBr2
Alex-ID
agm004582995
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.77
ų
Cell a
7.3919
Å
Cell b
7.3919
Å
Cell c
8.4113
Å
α angle
99.01
°
β angle
99.01
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Rh2CBr2
Ac
6.00 · 54.5%
Rh
2.00 · 18.2%
C
1.00 · 9.1%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.7465
eV/atom
Corrected total energy
-60.1348
eV
Raw total energy
-60.1348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
10.2192
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ac2Rh Ac2C2Br Ac2RhBr Ac

Computed at

2022-06-23 12:52:18.916360

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: agm004582995).

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 agm004582995
data_agm004582995
_cell_length_a     7.39191
_cell_length_b     7.39191
_cell_length_c     8.41129
_cell_angle_alpha  99.01239
_cell_angle_beta   99.01239
_cell_angle_gamma  119.36450
_cell_volume       380.77173
_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
  Ac1 Ac 0.74753 0.74753 0.69021 1.00000
  Ac2 Ac 0.07002 0.38115 0.69406 1.00000
  Ac3 Ac 0.25247 0.25247 0.30979 1.00000
  Ac4 Ac 0.38115 0.07002 0.69406 1.00000
  Ac5 Ac 0.92998 0.61885 0.30594 1.00000
  Ac6 Ac 0.61885 0.92998 0.30594 1.00000
  Rh1 Rh 0.32962 0.67038 0.50000 1.00000
  Rh2 Rh 0.67038 0.32962 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.83012 0.16988 0.00000 1.00000
  Br2 Br 0.16988 0.83012 0.00000 1.00000
Get direct link