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Ce7IrRh5

Alexandria ALEX

Alex-ID: agm003679973 · Space group: Imm2 (#44)

Basic Information

Formula
Ce7IrRh5
Alex-ID
agm003679973
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
292.96
ų
Cell a
5.8303
Å
Cell b
7.6703
Å
Cell c
7.6703
Å
α angle
84.62
°
β angle
67.66
°
γ angle
67.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7IrRh5
Ce
7.00 · 53.8%
Ir
1.00 · 7.7%
Rh
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-0.5467
eV/atom
Corrected total energy
-94.2620
eV
Raw total energy
-94.2620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.3484
Total magnetisation
1.8141
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Ce5Ir3 Ce7Ir3 CeRh

Computed at

2022-04-10 08:53:52.322550

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: agm003679973).

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 agm003679973
data_agm003679973
_cell_length_a     5.83034
_cell_length_b     7.67035
_cell_length_c     7.67035
_cell_angle_alpha  84.62054
_cell_angle_beta   67.66277
_cell_angle_gamma  67.66277
_cell_volume       292.96046
_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 0.66246 0.33754 0.33754 1.00000
  Ce2 Ce 0.23425 0.76575 0.76575 1.00000
  Ce3 Ce 0.99407 0.30195 0.70992 1.00000
  Ce4 Ce 0.99407 0.70992 0.30195 1.00000
  Ce5 Ce 0.30815 0.19185 0.19185 1.00000
  Ce6 Ce 0.53735 0.81084 0.11445 1.00000
  Ce7 Ce 0.53735 0.11445 0.81084 1.00000
  Ir1 Ir 0.95325 0.04675 0.04675 1.00000
  Rh1 Rh 0.49888 0.01039 0.49179 1.00000
  Rh2 Rh 0.99894 0.01039 0.49179 1.00000
  Rh3 Rh 0.49888 0.49179 0.01039 1.00000
  Rh4 Rh 0.99894 0.49179 0.01039 1.00000
  Rh5 Rh 0.78341 0.71659 0.71659 1.00000
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