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Ce(BeRh)2

Alexandria ALEX

Alex-ID: agm014037232 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(BeRh)2
Alex-ID
agm014037232
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
75.09
ų
Cell a
5.2858
Å
Cell b
5.2858
Å
Cell c
5.2858
Å
α angle
134.03
°
β angle
134.03
°
γ angle
67.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(BeRh)2
Ce
1.00 · 20.0%
Be
2.00 · 40.0%
Rh
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6163
eV/atom
Corrected total energy
-31.1706
eV
Raw total energy
-31.1706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.1412
Total magnetisation
0.2638
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Be2Rh CeRh

Computed at

2024-12-10 13:27:33

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: agm014037232).

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 agm014037232
data_agm014037232
_cell_length_a     5.28576
_cell_length_b     5.28576
_cell_length_c     5.28576
_cell_angle_alpha  134.03227
_cell_angle_beta   134.03227
_cell_angle_gamma  67.03762
_cell_volume       75.08877
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.63344 0.63344 0.00000 1.00000
  Be2 Be 0.36656 0.36656 0.00000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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