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CePr2SmSe4

Alexandria ALEX

Alex-ID: agm046935296 · Space group: Imma (#74)

Basic Information

Formula
CePr2SmSe4
Alex-ID
agm046935296
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
427.14
ų
Cell a
8.4524
Å
Cell b
8.4524
Å
Cell c
8.4524
Å
α angle
119.99
°
β angle
119.97
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2SmSe4
Ce
2.00 · 12.5%
Pr
4.00 · 25.0%
Sm
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.8317
eV/atom
Corrected total energy
-97.6823
eV
Raw total energy
-97.6823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
17.6686
Total magnetisation
1.8263
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Ce2Pr3Se5 Ce2Sm3Se5 Pr4SmSe5

Computed at

2024-12-04 11:14:30

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: agm046935296).

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 agm046935296
data_agm046935296
_cell_length_a     8.45242
_cell_length_b     8.45242
_cell_length_c     8.45242
_cell_angle_alpha  119.99268
_cell_angle_beta   119.96545
_cell_angle_gamma  90.03627
_cell_volume       427.13522
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.74783 0.74253 0.49471 1.00000
  Se2 Se 0.74783 0.25312 0.00529 1.00000
  Se3 Se 0.25217 0.74688 0.99471 1.00000
  Se4 Se 0.25217 0.25747 0.50529 1.00000
  Se5 Se 0.74872 0.25264 0.49609 1.00000
  Se6 Se 0.25655 0.25264 0.00391 1.00000
  Se7 Se 0.74345 0.74736 0.99609 1.00000
  Se8 Se 0.25128 0.74736 0.50391 1.00000
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