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PrSm6YSe8

Alexandria ALEX

Alex-ID: agm084345809 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
PrSm6YSe8
Alex-ID
agm084345809
Elements
4
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
411.69
ų
Cell a
8.3502
Å
Cell b
8.3502
Å
Cell c
8.3502
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm6YSe8
Pr
1.00 · 6.3%
Sm
6.00 · 37.5%
Y
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.8056
eV/atom
Corrected total energy
-96.4022
eV
Raw total energy
-96.4022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D8_32_spg225

Decomposition

Sm2Y3Se5 PrSm4Se5 Sm4YSe5

Computed at

2025-03-02 03:13:04

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: agm084345809).

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 agm084345809
data_agm084345809
_cell_length_a     8.35016
_cell_length_b     8.35016
_cell_length_c     8.35016
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       411.68958
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25563 0.25563 0.74437 1.00000
  Se2 Se 0.74437 0.74437 0.25563 1.00000
  Se3 Se 0.74437 0.25563 0.25563 1.00000
  Se4 Se 0.25563 0.74437 0.74437 1.00000
  Se5 Se 0.25563 0.74437 0.25563 1.00000
  Se6 Se 0.74437 0.25563 0.74437 1.00000
  Se7 Se 0.75000 0.75000 0.75000 1.00000
  Se8 Se 0.25000 0.25000 0.25000 1.00000
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