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AcCe2Rh9

Alexandria ALEX

Alex-ID: agm005945366 · Space group: R-3m (#166)

Basic Information

Formula
AcCe2Rh9
Alex-ID
agm005945366
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.71
ų
Cell a
5.3280
Å
Cell b
5.3280
Å
Cell c
9.3744
Å
α angle
73.49
°
β angle
73.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCe2Rh9
Ac
1.00 · 8.3%
Ce
2.00 · 16.7%
Rh
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.5443
eV/atom
Corrected total energy
-88.6706
eV
Raw total energy
-88.6705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

AcRh3 CeRh3

Computed at

2023-07-24 13:42:17.373241

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: agm005945366).

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 agm005945366
data_agm005945366
_cell_length_a     5.32803
_cell_length_b     5.32803
_cell_length_c     9.37441
_cell_angle_alpha  73.49019
_cell_angle_beta   73.49019
_cell_angle_gamma  59.99999
_cell_volume       217.70519
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.86096 0.86096 0.41711 1.00000
  Ce2 Ce 0.13904 0.13904 0.58289 1.00000
  Rh1 Rh 0.66690 0.66690 0.99930 1.00000
  Rh2 Rh 0.33310 0.33310 0.00070 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.41422 0.41422 0.25353 1.00000
  Rh5 Rh 0.91802 0.41422 0.25353 1.00000
  Rh6 Rh 0.41422 0.91802 0.25353 1.00000
  Rh7 Rh 0.58578 0.58578 0.74647 1.00000
  Rh8 Rh 0.58578 0.08198 0.74647 1.00000
  Rh9 Rh 0.08198 0.58578 0.74647 1.00000
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