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Ce(Pm2Sm)3

Alexandria ALEX

Alex-ID: agm006012897 · Space group: R32 (#155)

Basic Information

Formula
Ce(Pm2Sm)3
Alex-ID
agm006012897
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
339.68
ų
Cell a
10.0103
Å
Cell b
10.0103
Å
Cell c
6.9802
Å
α angle
44.19
°
β angle
44.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pm2Sm)3
Ce
1.00 · 10.0%
Pm
6.00 · 60.0%
Sm
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2454
eV/atom
Formation energy
0.2445
eV/atom
Corrected total energy
-46.1632
eV
Raw total energy
-46.1632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.0652
Total magnetisation
1.1190
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

PmSm2 Ce Pm

Computed at

2023-10-11 14:23:08

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: agm006012897).

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 agm006012897
data_agm006012897
_cell_length_a     10.01029
_cell_length_b     10.01029
_cell_length_c     6.98020
_cell_angle_alpha  44.18859
_cell_angle_beta   44.18858
_cell_angle_gamma  59.99999
_cell_volume       339.67976
_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 0.90047 0.90047 0.29859 1.00000
  Pm1 Pm 0.90027 0.57963 0.30024 1.00000
  Pm2 Pm 0.21986 0.90027 0.30024 1.00000
  Pm3 Pm 0.57963 0.21986 0.30024 1.00000
  Pm4 Pm 0.07450 0.40005 0.80079 1.00000
  Pm5 Pm 0.72466 0.07450 0.80079 1.00000
  Pm6 Pm 0.40005 0.72466 0.80079 1.00000
  Sm1 Sm 0.40033 0.40033 0.79900 1.00000
  Sm2 Sm 0.65468 0.65468 0.03595 1.00000
  Sm3 Sm 0.14553 0.14553 0.56340 1.00000
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