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Ac4Rh3Cl

Alexandria ALEX

Alex-ID: agm006043363 · Space group: Cmmm (#65)

Basic Information

Formula
Ac4Rh3Cl
Alex-ID
agm006043363
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.04
ų
Cell a
4.3237
Å
Cell b
7.5595
Å
Cell c
7.5595
Å
α angle
71.30
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Rh3Cl
Ac
4.00 · 50.0%
Rh
3.00 · 37.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.9911
eV/atom
Corrected total energy
-47.6707
eV
Raw total energy
-47.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.6347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Ac2RhCl AcRh

Computed at

2023-09-22 19:33:07.164409

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: agm006043363).

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 agm006043363
data_agm006043363
_cell_length_a     4.32373
_cell_length_b     7.55946
_cell_length_c     7.55946
_cell_angle_alpha  71.30316
_cell_angle_beta   89.97960
_cell_angle_gamma  89.97951
_cell_volume       234.04249
_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 0.99996 0.76999 0.73010 1.00000
  Ac2 Ac 0.49976 0.75692 0.25689 1.00000
  Ac3 Ac 0.99996 0.23037 0.26972 1.00000
  Ac4 Ac 0.50012 0.24319 0.74317 1.00000
  Rh1 Rh 0.49996 0.00012 0.49997 1.00000
  Rh2 Rh 0.99985 0.00016 0.00014 1.00000
  Rh3 Rh 0.00004 0.49995 0.49992 1.00000
  Cl1 Cl 0.50001 0.50024 0.99985 1.00000
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