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Pr6Sm8Au

Alexandria ALEX

Alex-ID: agm072959549 · Space group: R-3 (#148)

Basic Information

Formula
Pr6Sm8Au
Alex-ID
agm072959549
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
520.73
ų
Cell a
8.3935
Å
Cell b
8.3935
Å
Cell c
8.3935
Å
α angle
72.14
°
β angle
72.14
°
γ angle
72.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Sm8Au
Pr
6.00 · 40.0%
Sm
8.00 · 53.3%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0946
eV/atom
Formation energy
-0.0225
eV/atom
Corrected total energy
-70.1062
eV
Raw total energy
-70.1062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8719
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

PrSm4 Sm2Au Pr

Computed at

2024-10-07 04:02:15.198399

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: agm072959549).

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 agm072959549
data_agm072959549
_cell_length_a     8.39350
_cell_length_b     8.39350
_cell_length_c     8.39350
_cell_angle_alpha  72.13841
_cell_angle_beta   72.13841
_cell_angle_gamma  72.13841
_cell_volume       520.73330
_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 0.82420 0.54569 0.38891 1.00000
  Pr2 Pr 0.54569 0.38891 0.82420 1.00000
  Pr3 Pr 0.38891 0.82420 0.54569 1.00000
  Pr4 Pr 0.17580 0.45431 0.61109 1.00000
  Pr5 Pr 0.45431 0.61109 0.17580 1.00000
  Pr6 Pr 0.61109 0.17580 0.45431 1.00000
  Sm1 Sm 0.75170 0.75170 0.75170 1.00000
  Sm2 Sm 0.24830 0.24830 0.24830 1.00000
  Sm3 Sm 0.11910 0.64980 0.95298 1.00000
  Sm4 Sm 0.64980 0.95298 0.11910 1.00000
  Sm5 Sm 0.95298 0.11910 0.64980 1.00000
  Sm6 Sm 0.88090 0.35020 0.04702 1.00000
  Sm7 Sm 0.35020 0.04702 0.88090 1.00000
  Sm8 Sm 0.04702 0.88090 0.35020 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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