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Pr6SmSe8

Alexandria ALEX

Alex-ID: agm006049751 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr6SmSe8
Alex-ID
agm006049751
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
433.66
ų
Cell a
8.4962
Å
Cell b
8.4962
Å
Cell c
8.4962
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SmSe8
Pr
6.00 · 40.0%
Sm
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8715
eV/atom
Corrected total energy
-89.4243
eV
Raw total energy
-89.4243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Pr6SmSe8

Computed at

2023-08-31 13:07:43.888033

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: agm006049751).

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 agm006049751
data_agm006049751
_cell_length_a     8.49617
_cell_length_b     8.49617
_cell_length_c     8.49617
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       433.66493
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.00000 0.50000 0.00000 1.00000
  Pr6 Pr 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
  Se2 Se 0.25000 0.25000 0.25000 1.00000
  Se3 Se 0.75141 0.24859 0.24859 1.00000
  Se4 Se 0.24859 0.75141 0.75141 1.00000
  Se5 Se 0.24859 0.24859 0.75141 1.00000
  Se6 Se 0.75141 0.75141 0.24859 1.00000
  Se7 Se 0.75141 0.24859 0.75141 1.00000
  Se8 Se 0.24859 0.75141 0.24859 1.00000
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