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Pr6SmCu8

Alexandria ALEX

Alex-ID: agm072571399 · Space group: R-3 (#148)

Basic Information

Formula
Pr6SmCu8
Alex-ID
agm072571399
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
355.45
ų
Cell a
7.5449
Å
Cell b
7.5449
Å
Cell c
7.5449
Å
α angle
107.23
°
β angle
107.23
°
γ angle
107.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SmCu8
Pr
6.00 · 40.0%
Sm
1.00 · 6.7%
Cu
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0989
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-67.4370
eV
Raw total energy
-67.4370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_75_spg148

Decomposition

Pr2SmCu6 SmCu PrCu

Computed at

2024-10-05 22:51:26.796029

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: agm072571399).

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 agm072571399
data_agm072571399
_cell_length_a     7.54489
_cell_length_b     7.54489
_cell_length_c     7.54489
_cell_angle_alpha  107.22688
_cell_angle_beta   107.22688
_cell_angle_gamma  107.22688
_cell_volume       355.45144
_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 0.63931 0.28263 0.15575 1.00000
  Pr2 Pr 0.15575 0.63931 0.28263 1.00000
  Pr3 Pr 0.28263 0.15575 0.63931 1.00000
  Pr4 Pr 0.36069 0.71737 0.84425 1.00000
  Pr5 Pr 0.84425 0.36069 0.71737 1.00000
  Pr6 Pr 0.71737 0.84425 0.36069 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.35408 0.35408 0.35408 1.00000
  Cu2 Cu 0.64592 0.64592 0.64592 1.00000
  Cu3 Cu 0.31741 0.42234 0.03250 1.00000
  Cu4 Cu 0.03250 0.31741 0.42234 1.00000
  Cu5 Cu 0.42234 0.03250 0.31741 1.00000
  Cu6 Cu 0.68259 0.57766 0.96750 1.00000
  Cu7 Cu 0.96750 0.68259 0.57766 1.00000
  Cu8 Cu 0.57766 0.96750 0.68259 1.00000
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