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Ce(Pr6Sm)2

Alexandria ALEX

Alex-ID: agm005803082 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Ce(Pr6Sm)2
Alex-ID
agm005803082
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,137.91
ų
Cell a
6.6562
Å
Cell b
6.6562
Å
Cell c
25.6840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pr6Sm)2
Ce
2.00 · 6.7%
Pr
24.00 · 80.0%
Sm
4.00 · 13.3%

Energy & Stability

Energy above hull
0.3260
eV/atom
Formation energy
0.3253
eV/atom
Corrected total energy
-135.8161
eV
Raw total energy
-135.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
51.6051
Total magnetisation
2.5159
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

PrSm4 Ce Pr

Computed at

2023-07-19 17:15:33.941799

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: agm005803082).

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 agm005803082
data_agm005803082
_cell_length_a     6.65615
_cell_length_b     6.65615
_cell_length_c     25.68399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1137.91266
_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 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.78642 1.00000
  Pr2 Pr 0.00000 0.00000 0.78642 1.00000
  Pr3 Pr 0.68539 0.81461 0.88819 1.00000
  Pr4 Pr 0.18539 0.68539 0.88819 1.00000
  Pr5 Pr 0.00000 0.00000 0.33671 1.00000
  Pr6 Pr 0.31461 0.81461 0.11181 1.00000
  Pr7 Pr 0.83201 0.33201 0.56250 1.00000
  Pr8 Pr 0.50000 0.50000 0.33671 1.00000
  Pr9 Pr 0.31461 0.18539 0.88819 1.00000
  Pr10 Pr 0.81461 0.68539 0.11181 1.00000
  Pr11 Pr 0.33201 0.16799 0.56250 1.00000
  Pr12 Pr 0.66799 0.16799 0.43750 1.00000
  Pr13 Pr 0.00000 0.00000 0.66329 1.00000
  Pr14 Pr 0.16799 0.33201 0.43750 1.00000
  Pr15 Pr 0.18539 0.31461 0.11181 1.00000
  Pr16 Pr 0.83201 0.66799 0.43750 1.00000
  Pr17 Pr 0.66799 0.83201 0.56250 1.00000
  Pr18 Pr 0.00000 0.00000 0.21358 1.00000
  Pr19 Pr 0.16799 0.66799 0.56250 1.00000
  Pr20 Pr 0.50000 0.50000 0.66329 1.00000
  Pr21 Pr 0.81461 0.31461 0.88819 1.00000
  Pr22 Pr 0.50000 0.50000 0.21358 1.00000
  Pr23 Pr 0.33201 0.83201 0.43750 1.00000
  Pr24 Pr 0.68539 0.18539 0.11181 1.00000
  Sm1 Sm 0.50000 0.00000 0.26768 1.00000
  Sm2 Sm 0.00000 0.50000 0.26768 1.00000
  Sm3 Sm 0.00000 0.50000 0.73232 1.00000
  Sm4 Sm 0.50000 0.00000 0.73232 1.00000
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