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PmPr4Sm3Se8

Alexandria ALEX

Alex-ID: agm045002876 · Space group: R-3m (#166)

Basic Information

Formula
PmPr4Sm3Se8
Alex-ID
agm045002876
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.40
ų
Cell a
8.4726
Å
Cell b
8.4726
Å
Cell c
8.4726
Å
α angle
59.62
°
β angle
59.62
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Sm3Se8
Pm
1.00 · 6.3%
Pr
4.00 · 25.0%
Sm
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-1.8238
eV/atom
Corrected total energy
-95.1626
eV
Raw total energy
-95.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmSm4Se5 Pr4SmSe5 PmPr4Se5

Computed at

2025-02-03 04:04:26

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: agm045002876).

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 agm045002876
data_agm045002876
_cell_length_a     8.47264
_cell_length_b     8.47264
_cell_length_c     8.47264
_cell_angle_alpha  59.62452
_cell_angle_beta   59.62452
_cell_angle_gamma  59.62452
_cell_volume       426.40272
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75211 0.75211 0.25370 1.00000
  Se2 Se 0.75211 0.25370 0.75211 1.00000
  Se3 Se 0.74710 0.74710 0.74710 1.00000
  Se4 Se 0.25370 0.75211 0.75211 1.00000
  Se5 Se 0.74630 0.24789 0.24789 1.00000
  Se6 Se 0.25290 0.25290 0.25290 1.00000
  Se7 Se 0.24789 0.74630 0.24789 1.00000
  Se8 Se 0.24789 0.24789 0.74630 1.00000
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