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Ce2InPdRh5

Alexandria ALEX

Alex-ID: agm005176973 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ce2InPdRh5
Alex-ID
agm005176973
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
349.74
ų
Cell a
8.0255
Å
Cell b
8.0255
Å
Cell c
7.8543
Å
α angle
120.72
°
β angle
120.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InPdRh5
Ce
4.00 · 22.2%
In
2.00 · 11.1%
Pd
2.00 · 11.1%
Rh
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4551
eV/atom
Formation energy
-0.2254
eV/atom
Corrected total energy
-117.2325
eV
Raw total energy
-117.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
14.0049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

Ce2InRh5 InPd2 CeRh3 Ce2Pd5Rh

Computed at

2023-01-19 13:54:15.106207

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: agm005176973).

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 agm005176973
data_agm005176973
_cell_length_a     8.02551
_cell_length_b     8.02551
_cell_length_c     7.85428
_cell_angle_alpha  120.72381
_cell_angle_beta   120.72381
_cell_angle_gamma  90.00000
_cell_volume       349.74239
_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 0.13773 0.36227 0.00000 1.00000
  Ce2 Ce 0.63773 0.13773 0.00000 1.00000
  Ce3 Ce 0.36227 0.86227 1.00000 1.00000
  Ce4 Ce 0.86227 0.63773 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.93424 0.43424 0.27299 1.00000
  Rh2 Rh 0.66124 0.16124 0.72701 1.00000
  Rh3 Rh 0.06576 0.56576 0.72701 1.00000
  Rh4 Rh 0.16124 0.06576 0.72701 1.00000
  Rh5 Rh 0.56576 0.66124 0.72701 1.00000
  Rh6 Rh 0.83876 0.93424 0.27299 1.00000
  Rh7 Rh 0.43424 0.33876 0.27299 1.00000
  Rh8 Rh 0.33876 0.83876 0.27299 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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