Navigation

HEAS Data Platform · Materials Science Database

Ce2InRh

Alexandria ALEX

Alex-ID: agm005774090 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce2InRh
Alex-ID
agm005774090
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
411.78
ų
Cell a
7.0151
Å
Cell b
6.3556
Å
Cell c
9.2374
Å
α angle
90.00
°
β angle
91.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2InRh
Ce
8.00 · 50.0%
In
4.00 · 25.0%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.5097
eV/atom
Corrected total energy
-96.1108
eV
Raw total energy
-96.1108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
39.9697
Total magnetisation
6.0634
μB

Additional Information

Prototype ID

ABC2_2573_spg14

Decomposition

Ce2In Ce5(In2Rh)2 CeRh

Computed at

2023-07-13 14:12:54.046740

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: agm005774090).

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 agm005774090
data_agm005774090
_cell_length_a     7.01509
_cell_length_b     6.35563
_cell_length_c     9.23742
_cell_angle_alpha  90.00000
_cell_angle_beta   91.10349
_cell_angle_gamma  90.00000
_cell_volume       411.77691
_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 0.33662 0.35435 0.16914 1.00000
  Ce2 Ce 0.83662 0.14565 0.16914 1.00000
  Ce3 Ce 0.18172 0.86805 0.40875 1.00000
  Ce4 Ce 0.16338 0.85435 0.83086 1.00000
  Ce5 Ce 0.81828 0.13195 0.59125 1.00000
  Ce6 Ce 0.31828 0.36805 0.59125 1.00000
  Ce7 Ce 0.66338 0.64565 0.83086 1.00000
  Ce8 Ce 0.68172 0.63195 0.40875 1.00000
  In1 In 0.94674 0.65498 0.12217 1.00000
  In2 In 0.55326 0.15498 0.87783 1.00000
  In3 In 0.44674 0.84502 0.12217 1.00000
  In4 In 0.05326 0.34502 0.87783 1.00000
  Rh1 Rh 0.45370 0.87332 0.63363 1.00000
  Rh2 Rh 0.95370 0.62668 0.63363 1.00000
  Rh3 Rh 0.54630 0.12668 0.36637 1.00000
  Rh4 Rh 0.04630 0.37332 0.36637 1.00000
Get direct link