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Ce2Al3Rh

Alexandria ALEX

Alex-ID: agm005686647 · Space group: R-3m (#166)

Basic Information

Formula
Ce2Al3Rh
Alex-ID
agm005686647
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.74
ų
Cell a
5.6294
Å
Cell b
5.6294
Å
Cell c
5.3828
Å
α angle
89.99
°
β angle
121.55
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al3Rh
Ce
2.00 · 33.3%
Al
3.00 · 50.0%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.6270
eV/atom
Corrected total energy
-34.2180
eV
Raw total energy
-34.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8421
Total magnetisation
0.8488
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CeAlRh CeAl2

Computed at

2023-08-07 03:37:54.686120

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: agm005686647).

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 agm005686647
data_agm005686647
_cell_length_a     5.62938
_cell_length_b     5.62938
_cell_length_c     5.38276
_cell_angle_alpha  89.99090
_cell_angle_beta   121.55349
_cell_angle_gamma  119.98567
_cell_volume       117.74459
_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
  Ce1 Ce 0.77348 0.38684 0.16032 1.00000
  Ce2 Ce 0.22652 0.61316 0.83968 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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