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CeGa2RuRh

Alexandria ALEX

Alex-ID: agm005020109 · Space group: I-4m2 (#119)

Basic Information

Formula
CeGa2RuRh
Alex-ID
agm005020109
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
92.23
ų
Cell a
4.3694
Å
Cell b
4.3694
Å
Cell c
5.7346
Å
α angle
112.39
°
β angle
112.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa2RuRh
Ce
1.00 · 20.0%
Ga
2.00 · 40.0%
Ru
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.6064
eV/atom
Corrected total energy
-31.6520
eV
Raw total energy
-31.6520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
6.5400
Total magnetisation
0.8316
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Ce2Ga3Rh4 CeGa2Ru CeGaRu Ga3RuRh2

Computed at

2022-07-04 06:35:26.111299

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: agm005020109).

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 agm005020109
data_agm005020109
_cell_length_a     4.36940
_cell_length_b     4.36940
_cell_length_c     5.73459
_cell_angle_alpha  112.39372
_cell_angle_beta   112.39372
_cell_angle_gamma  90.00000
_cell_volume       92.23391
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.63031 0.63031 0.26063 1.00000
  Ga2 Ga 0.36969 0.36969 0.73937 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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