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Ce2Pr2SmRh2

Alexandria ALEX

Alex-ID: agm017482183 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Pr2SmRh2
Alex-ID
agm017482183
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.91
ų
Cell a
6.4231
Å
Cell b
6.4231
Å
Cell c
8.7703
Å
α angle
71.63
°
β angle
108.37
°
γ angle
145.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Pr2SmRh2
Ce
2.00 · 28.6%
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.4284
eV/atom
Corrected total energy
-43.8605
eV
Raw total energy
-43.8605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.1577
Total magnetisation
1.3089
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Pr3Rh Sm7Rh3 CeRh Ce

Computed at

2025-05-27 22:49:21

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: agm017482183).

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 agm017482183
data_agm017482183
_cell_length_a     6.42314
_cell_length_b     6.42314
_cell_length_c     8.77033
_cell_angle_alpha  71.62562
_cell_angle_beta   108.37438
_cell_angle_gamma  145.20005
_cell_volume       194.91143
_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 0.66672 0.33328 0.30578 1.00000
  Ce2 Ce 0.33328 0.66672 0.69422 1.00000
  Pr1 Pr 0.87806 0.12194 0.06940 1.00000
  Pr2 Pr 0.12194 0.87806 0.93060 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.32200 0.67800 0.31918 1.00000
  Rh2 Rh 0.67800 0.32200 0.68082 1.00000
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