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Ca2CeRh2

Alexandria ALEX

Alex-ID: agm014512263 · Space group: Immm (#71)

Basic Information

Formula
Ca2CeRh2
Alex-ID
agm014512263
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.36
ų
Cell a
6.2603
Å
Cell b
6.2603
Å
Cell c
6.2603
Å
α angle
143.92
°
β angle
118.70
°
γ angle
73.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CeRh2
Ca
2.00 · 40.0%
Ce
1.00 · 20.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.5381
eV/atom
Corrected total energy
-27.3314
eV
Raw total energy
-27.3314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
3.0907
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Ca2CeRh2

Computed at

2024-09-13 11:09:05.922545

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: agm014512263).

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 agm014512263
data_agm014512263
_cell_length_a     6.26031
_cell_length_b     6.26031
_cell_length_c     6.26031
_cell_angle_alpha  143.91641
_cell_angle_beta   118.70406
_cell_angle_gamma  73.23516
_cell_volume       124.36260
_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
  Ca1 Ca 0.69264 0.69264 0.00000 1.00000
  Ca2 Ca 0.30736 0.30736 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.28440 0.00000 0.28440 1.00000
  Rh2 Rh 0.71560 0.00000 0.71560 1.00000
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