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CePr2SmSe4

Alexandria ALEX

Alex-ID: agm077745307 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
CePr2SmSe4
Alex-ID
agm077745307
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.85
ų
Cell a
7.3383
Å
Cell b
7.3383
Å
Cell c
4.2042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2SmSe4
Ce
1.00 · 12.5%
Pr
2.00 · 25.0%
Sm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.8277
eV/atom
Corrected total energy
-48.8094
eV
Raw total energy
-48.8094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
9.4474
Total magnetisation
1.0567
μB

Additional Information

Prototype ID

ABC2D4_305_spg10

Decomposition

Ce2Sm3Se5 Ce2Pr3Se5 Pr4SmSe5

Computed at

2025-01-10 03:54:42

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: agm077745307).

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 agm077745307
data_agm077745307
_cell_length_a     7.33830
_cell_length_b     7.33830
_cell_length_c     4.20419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.16698
_cell_volume       213.84786
_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 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75195 0.75195 0.00000 1.00000
  Se2 Se 0.24805 0.24805 0.00000 1.00000
  Se3 Se 0.24927 0.75073 0.50000 1.00000
  Se4 Se 0.75073 0.24927 0.50000 1.00000
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