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Pr3Sm2Se5

Alexandria ALEX

Alex-ID: agm044983864 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Sm2Se5
Alex-ID
agm044983864
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.20
ų
Cell a
7.3322
Å
Cell b
7.3322
Å
Cell c
10.4167
Å
α angle
61.60
°
β angle
118.40
°
γ angle
146.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm2Se5
Pr
3.00 · 30.0%
Sm
2.00 · 20.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.8323
eV/atom
Corrected total energy
-59.5744
eV
Raw total energy
-59.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

Pr4SmSe5 PrSm4Se5

Computed at

2025-01-07 00:16:45

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: agm044983864).

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 agm044983864
data_agm044983864
_cell_length_a     7.33217
_cell_length_b     7.33217
_cell_length_c     10.41671
_cell_angle_alpha  61.59879
_cell_angle_beta   118.40121
_cell_angle_gamma  146.65462
_cell_volume       267.20360
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.79648 0.20352 0.19860 1.00000
  Pr3 Pr 0.20352 0.79648 0.80140 1.00000
  Sm1 Sm 0.59830 0.40170 0.40094 1.00000
  Sm2 Sm 0.40170 0.59830 0.59906 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.40212 0.59788 0.10525 1.00000
  Se3 Se 0.59788 0.40212 0.89475 1.00000
  Se4 Se 0.19865 0.80135 0.30705 1.00000
  Se5 Se 0.80135 0.19865 0.69295 1.00000
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