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Pr4Sm3Se8

Alexandria ALEX

Alex-ID: agm003384366 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Sm3Se8
Alex-ID
agm003384366
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
421.95
ų
Cell a
8.4284
Å
Cell b
8.4199
Å
Cell c
8.4199
Å
α angle
89.99
°
β angle
120.05
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm3Se8
Pr
4.00 · 26.7%
Sm
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.8604
eV/atom
Corrected total energy
-89.1378
eV
Raw total energy
-89.1378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Pr6SmSe8 Pr2(SmSe2)3 Pr4SmSe5

Computed at

2022-03-14 10:44:41.805041

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: agm003384366).

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 agm003384366
data_agm003384366
_cell_length_a     8.42840
_cell_length_b     8.41987
_cell_length_c     8.41987
_cell_angle_alpha  89.99037
_cell_angle_beta   120.04695
_cell_angle_gamma  120.04695
_cell_volume       421.94901
_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 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50977 0.25743 0.25743 1.00000
  Se2 Se 0.00000 0.74528 0.25472 1.00000
  Se3 Se 0.00522 0.25715 0.25715 1.00000
  Se4 Se 0.50000 0.74746 0.25254 1.00000
  Se5 Se 0.50000 0.25254 0.74746 1.00000
  Se6 Se 0.99478 0.74285 0.74285 1.00000
  Se7 Se 0.00000 0.25472 0.74528 1.00000
  Se8 Se 0.49023 0.74257 0.74257 1.00000
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