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CePm3Rh8

Alexandria ALEX

Alex-ID: agm005991548 · Space group: R3m (#160)

Basic Information

Formula
CePm3Rh8
Alex-ID
agm005991548
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
221.43
ų
Cell a
5.3924
Å
Cell b
5.3924
Å
Cell c
9.3280
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Rh8
Ce
1.00 · 8.3%
Pm
3.00 · 25.0%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.6859
eV/atom
Corrected total energy
-87.2287
eV
Raw total energy
-87.2287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3916
Total magnetisation
0.1939
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CeRh2 PmRh2

Computed at

2023-09-09 15:01:54.731710

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: agm005991548).

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 agm005991548
data_agm005991548
_cell_length_a     5.39236
_cell_length_b     5.39236
_cell_length_c     9.32796
_cell_angle_alpha  73.19933
_cell_angle_beta   73.19933
_cell_angle_gamma  60.00000
_cell_volume       221.42677
_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 0.87518 0.87518 0.37445 1.00000
  Pm1 Pm 0.37480 0.37480 0.87559 1.00000
  Pm2 Pm 0.00006 0.00006 0.99983 1.00000
  Pm3 Pm 0.49991 0.49991 0.50027 1.00000
  Rh1 Rh 0.93528 0.43767 0.18938 1.00000
  Rh2 Rh 0.43959 0.93743 0.68554 1.00000
  Rh3 Rh 0.43767 0.43767 0.18938 1.00000
  Rh4 Rh 0.93743 0.93743 0.68554 1.00000
  Rh5 Rh 0.18745 0.18745 0.43765 1.00000
  Rh6 Rh 0.68752 0.68752 0.93745 1.00000
  Rh7 Rh 0.43767 0.93528 0.18938 1.00000
  Rh8 Rh 0.93743 0.43959 0.68554 1.00000
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