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Ce2Si2PdRh

Alexandria ALEX

Alex-ID: agm044863597 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ce2Si2PdRh
Alex-ID
agm044863597
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
232.12
ų
Cell a
4.3610
Å
Cell b
7.4346
Å
Cell c
7.1592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Si2PdRh
Ce
4.00 · 33.3%
Si
4.00 · 33.3%
Pd
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.9083
eV/atom
Corrected total energy
-81.4155
eV
Raw total energy
-81.4155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7524
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D2_282_spg26

Decomposition

Ce3(SiRh)2 Ce3(SiRh)4 CeSiPd

Computed at

2025-03-02 03:46:49

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: agm044863597).

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 agm044863597
data_agm044863597
_cell_length_a     4.36103
_cell_length_b     7.43465
_cell_length_c     7.15919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.12049
_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 0.44754 0.48917 1.00000
  Ce2 Ce 0.50000 0.55246 0.98917 1.00000
  Ce3 Ce 0.00000 0.04652 0.50657 1.00000
  Ce4 Ce 0.00000 0.95348 0.00657 1.00000
  Si1 Si 0.50000 0.15962 0.80565 1.00000
  Si2 Si 0.50000 0.84038 0.30565 1.00000
  Si3 Si 0.00000 0.33452 0.19096 1.00000
  Si4 Si 0.00000 0.66548 0.69096 1.00000
  Pd1 Pd 0.00000 0.33526 0.80437 1.00000
  Pd2 Pd 0.00000 0.66474 0.30437 1.00000
  Rh1 Rh 0.50000 0.16639 0.20378 1.00000
  Rh2 Rh 0.50000 0.83361 0.70378 1.00000
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