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Ac4CoRhCl2

Alexandria ALEX

Alex-ID: agm004846885 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4CoRhCl2
Alex-ID
agm004846885
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
251.12
ų
Cell a
4.2524
Å
Cell b
7.3829
Å
Cell c
8.3569
Å
α angle
106.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CoRhCl2
Ac
4.00 · 50.0%
Co
1.00 · 12.5%
Rh
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.2005
eV/atom
Corrected total energy
-43.0210
eV
Raw total energy
-43.0210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
2.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac8Co3RhCl4 Ac2RhCl

Computed at

2022-07-13 13:03:35.122378

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: agm004846885).

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 agm004846885
data_agm004846885
_cell_length_a     4.25243
_cell_length_b     7.38292
_cell_length_c     8.35688
_cell_angle_alpha  106.83520
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.12266
_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 0.50000 0.23918 0.20240 1.00000
  Ac2 Ac 0.50000 0.76082 0.79760 1.00000
  Ac3 Ac 0.00000 0.27385 0.80074 1.00000
  Ac4 Ac 0.00000 0.72615 0.19926 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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