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CeGeP2Rh5

Alexandria ALEX

Alex-ID: agm005168656 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeGeP2Rh5
Alex-ID
agm005168656
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
158.62
ų
Cell a
4.0282
Å
Cell b
4.0282
Å
Cell c
9.7750
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeP2Rh5
Ce
1.00 · 11.1%
Ge
1.00 · 11.1%
P
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-65.0733
eV
Raw total energy
-65.0733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6343
Total magnetisation
0.8138
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ce7P12Rh17 Ce(Ge2Rh3)2 Ce2PRh6 PRh2

Computed at

2023-01-17 20:39:09.129565

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: agm005168656).

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 agm005168656
data_agm005168656
_cell_length_a     4.02825
_cell_length_b     4.02825
_cell_length_c     9.77501
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.61695
_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 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.26712 1.00000
  P2 P 0.50000 0.50000 0.73288 1.00000
  Rh1 Rh 0.00000 0.50000 0.15678 1.00000
  Rh2 Rh 0.50000 0.00000 0.15678 1.00000
  Rh3 Rh 0.00000 0.50000 0.84322 1.00000
  Rh4 Rh 0.50000 0.00000 0.84322 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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