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Ce2Rh2Au

Alexandria ALEX

Alex-ID: agm045174266 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2Rh2Au
Alex-ID
agm045174266
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.08
ų
Cell a
7.7997
Å
Cell b
7.7997
Å
Cell c
3.7125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Rh2Au
Ce
2.00 · 40.0%
Rh
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.7523
eV/atom
Corrected total energy
-33.6095
eV
Raw total energy
-33.6095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.9147
Total magnetisation
0.5323
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Ce2Rh2Au

Computed at

2025-04-15 21:31:55

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: agm045174266).

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 agm045174266
data_agm045174266
_cell_length_a     7.79967
_cell_length_b     7.79967
_cell_length_c     3.71247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.11857
_cell_volume       109.08391
_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 0.36537 0.63463 0.50000 1.00000
  Ce2 Ce 0.63463 0.36537 0.50000 1.00000
  Rh1 Rh 0.81838 0.18162 0.00000 1.00000
  Rh2 Rh 0.18162 0.81838 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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