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CePm2Sm9

Alexandria ALEX

Alex-ID: agm024496064 · Space group: P-31m (#162)

Basic Information

Formula
CePm2Sm9
Alex-ID
agm024496064
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
404.69
ų
Cell a
6.3146
Å
Cell b
6.3146
Å
Cell c
11.7195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm2Sm9
Ce
1.00 · 8.3%
Pm
2.00 · 16.7%
Sm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-57.6462
eV
Raw total energy
-57.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2793
Total magnetisation
1.0339
μB

Additional Information

Prototype ID

AB2C9_352_spg162

Decomposition

PmSm2 Ce Sm

Computed at

2025-02-04 10:16:30

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: agm024496064).

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 agm024496064
data_agm024496064
_cell_length_a     6.31455
_cell_length_b     6.31455
_cell_length_c     11.71953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       404.69303
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.00000 0.66900 0.24906 1.00000
  Sm2 Sm 0.66900 0.66900 0.75094 1.00000
  Sm3 Sm 0.00000 0.33100 0.75094 1.00000
  Sm4 Sm 0.66900 0.00000 0.24906 1.00000
  Sm5 Sm 0.33100 0.33100 0.24906 1.00000
  Sm6 Sm 0.33100 0.00000 0.75094 1.00000
  Sm7 Sm 0.66667 0.33333 0.50000 1.00000
  Sm8 Sm 0.33333 0.66667 0.50000 1.00000
  Sm9 Sm 0.00000 0.00000 0.50000 1.00000
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