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CeBePRh6

Alexandria ALEX

Alex-ID: agm005073993 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeBePRh6
Alex-ID
agm005073993
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
299.48
ų
Cell a
6.0337
Å
Cell b
8.9177
Å
Cell c
7.7435
Å
α angle
125.16
°
β angle
112.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeBePRh6
Ce
2.00 · 11.1%
Be
2.00 · 11.1%
P
2.00 · 11.1%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4045
eV/atom
Formation energy
-0.2882
eV/atom
Corrected total energy
-123.5447
eV
Raw total energy
-123.5447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
12.0955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_135_spg74

Decomposition

Be5PRh6 Rh Ce2PRh6 PRh2

Computed at

2022-08-06 09:13:46.416028

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: agm005073993).

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 agm005073993
data_agm005073993
_cell_length_a     6.03368
_cell_length_b     8.91767
_cell_length_c     7.74346
_cell_angle_alpha  125.15703
_cell_angle_beta   112.92950
_cell_angle_gamma  90.00000
_cell_volume       299.47783
_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 0.83972 0.58972 0.67944 1.00000
  Ce2 Ce 0.16028 0.41028 0.32056 1.00000
  Be1 Be 0.50000 0.00000 0.50000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.42061 0.67061 0.84122 1.00000
  Rh2 Rh 0.90262 0.15262 0.80524 1.00000
  Rh3 Rh 0.90392 0.12369 0.26805 1.00000
  Rh4 Rh 0.36413 0.64436 0.26805 1.00000
  Rh5 Rh 0.36413 0.12369 0.26805 1.00000
  Rh6 Rh 0.90392 0.64436 0.26805 1.00000
  Rh7 Rh 0.57939 0.32939 0.15878 1.00000
  Rh8 Rh 0.09738 0.84738 0.19476 1.00000
  Rh9 Rh 0.09608 0.87631 0.73195 1.00000
  Rh10 Rh 0.63587 0.35564 0.73195 1.00000
  Rh11 Rh 0.63587 0.87631 0.73195 1.00000
  Rh12 Rh 0.09608 0.35564 0.73195 1.00000
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