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CePr5Sm12

Alexandria ALEX

Alex-ID: agm062518232 · Space group: C2/m (#12)

Basic Information

Formula
CePr5Sm12
Alex-ID
agm062518232
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
618.86
ų
Cell a
6.3491
Å
Cell b
6.3491
Å
Cell c
17.8463
Å
α angle
86.60
°
β angle
93.40
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr5Sm12
Ce
1.00 · 5.6%
Pr
5.00 · 27.8%
Sm
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-86.1227
eV
Raw total energy
-86.1227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
24.7702
Total magnetisation
0.9908
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

PrSm4 Ce Pr

Computed at

2025-01-20 15:03:30

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: agm062518232).

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 agm062518232
data_agm062518232
_cell_length_a     6.34905
_cell_length_b     6.34905
_cell_length_c     17.84630
_cell_angle_alpha  86.59672
_cell_angle_beta   93.40328
_cell_angle_gamma  60.03934
_cell_volume       618.85578
_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 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.16656 0.16656 0.00000 1.00000
  Pr3 Pr 0.83344 0.83344 0.00000 1.00000
  Pr4 Pr 0.66667 0.66667 0.50000 1.00000
  Pr5 Pr 0.33333 0.33333 0.50000 1.00000
  Sm1 Sm 0.11030 0.88970 0.83140 1.00000
  Sm2 Sm 0.88970 0.11030 0.16860 1.00000
  Sm3 Sm 0.27507 0.72493 0.33475 1.00000
  Sm4 Sm 0.72493 0.27507 0.66525 1.00000
  Sm5 Sm 0.94476 0.38560 0.33477 1.00000
  Sm6 Sm 0.38560 0.94476 0.66523 1.00000
  Sm7 Sm 0.61440 0.05524 0.33477 1.00000
  Sm8 Sm 0.05524 0.61440 0.66523 1.00000
  Sm9 Sm 0.22319 0.44353 0.16952 1.00000
  Sm10 Sm 0.55647 0.77681 0.16952 1.00000
  Sm11 Sm 0.44353 0.22319 0.83048 1.00000
  Sm12 Sm 0.77681 0.55647 0.83048 1.00000
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