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Ce2H6IrRh

Alexandria ALEX

Alex-ID: agm007410195 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ce2H6IrRh
Alex-ID
agm007410195
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
105.07
ų
Cell a
5.2907
Å
Cell b
5.2907
Å
Cell c
5.3058
Å
α angle
60.02
°
β angle
60.02
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H6IrRh
Ce
2.00 · 20.0%
H
6.00 · 60.0%
Ir
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.5540
eV/atom
Corrected total energy
-53.0585
eV
Raw total energy
-53.0585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.0239
Total magnetisation
2.1561
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CeH3Ir CeH3Rh

Computed at

2024-03-05 18:31:41.398469

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: agm007410195).

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 agm007410195
data_agm007410195
_cell_length_a     5.29071
_cell_length_b     5.29071
_cell_length_c     5.30577
_cell_angle_alpha  60.01946
_cell_angle_beta   60.01946
_cell_angle_gamma  90.01030
_cell_volume       105.06988
_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 0.25104 0.75091 0.49950 1.00000
  Ce2 Ce 0.75091 0.25104 0.49950 1.00000
  H1 H 0.74479 0.74479 0.99941 1.00000
  H2 H 0.74476 0.74476 0.51183 1.00000
  H3 H 0.25717 0.25717 0.99960 1.00000
  H4 H 0.25745 0.74450 0.99951 1.00000
  H5 H 0.25720 0.25720 0.48717 1.00000
  H6 H 0.74450 0.25745 0.99951 1.00000
  Ir1 Ir 0.50099 0.50099 0.99949 1.00000
  Rh1 Rh 0.00097 0.00097 0.99951 1.00000
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