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Ce2Pu2Si4Rh

Alexandria ALEX

Alex-ID: agm004567397 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ce2Pu2Si4Rh
Alex-ID
agm004567397
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
195.66
ų
Cell a
6.3952
Å
Cell b
6.3952
Å
Cell c
6.3952
Å
α angle
98.18
°
β angle
115.40
°
γ angle
115.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pu2Si4Rh
Ce
2.00 · 22.2%
Pu
2.00 · 22.2%
Si
4.00 · 44.4%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3052
eV/atom
Formation energy
-0.4014
eV/atom
Corrected total energy
-73.1875
eV
Raw total energy
-73.1875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8560
Total magnetisation
12.1910
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Pu3Si Ce2Si3Rh Pu5Si3

Computed at

2022-06-19 20:57:33.245431

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: agm004567397).

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 agm004567397
data_agm004567397
_cell_length_a     6.39522
_cell_length_b     6.39522
_cell_length_c     6.39522
_cell_angle_alpha  98.17908
_cell_angle_beta   115.39563
_cell_angle_gamma  115.39563
_cell_volume       195.65738
_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 0.50000 0.75000 0.25000 1.00000
  Ce2 Ce 0.50000 0.25000 0.75000 1.00000
  Pu1 Pu 0.00000 0.67317 0.67317 1.00000
  Pu2 Pu 1.00000 0.32683 0.32683 1.00000
  Si1 Si 0.00000 0.75573 0.24427 1.00000
  Si2 Si 0.51147 0.75573 0.75573 1.00000
  Si3 Si 0.00000 0.24427 0.75573 1.00000
  Si4 Si 0.48853 0.24427 0.24427 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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