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AcRhCl

Alexandria ALEX

Alex-ID: agm003597653 · Space group: C2/m (#12)

Basic Information

Formula
AcRhCl
Alex-ID
agm003597653
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.51
ų
Cell a
4.4362
Å
Cell b
4.4362
Å
Cell c
10.7041
Å
α angle
88.10
°
β angle
88.10
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcRhCl
Ac
2.00 · 33.3%
Rh
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.6254
eV/atom
Corrected total energy
-35.1796
eV
Raw total energy
-35.1796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2024
eV
DOS at Fermi level
2.4804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5059_spg156

Decomposition

AcRh2 AcRh AcCl3

Computed at

2022-03-06 14:14:40.938625

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: agm003597653).

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 agm003597653
data_agm003597653
_cell_length_a     4.43620
_cell_length_b     4.43620
_cell_length_c     10.70415
_cell_angle_alpha  88.09968
_cell_angle_beta   88.09968
_cell_angle_gamma  60.11650
_cell_volume       182.51312
_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 0.98994 0.98994 0.68523 1.00000
  Ac2 Ac 0.01006 0.01006 0.31477 1.00000
  Rh1 Rh 0.66652 0.66652 0.50487 1.00000
  Rh2 Rh 0.33348 0.33348 0.49513 1.00000
  Cl1 Cl 0.68485 0.68485 0.15242 1.00000
  Cl2 Cl 0.31515 0.31515 0.84758 1.00000
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