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Pm8Pr6Au

Alexandria ALEX

Alex-ID: agm072963100 · Space group: R-3 (#148)

Basic Information

Formula
Pm8Pr6Au
Alex-ID
agm072963100
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
525.85
ų
Cell a
8.4175
Å
Cell b
8.4175
Å
Cell c
8.4175
Å
α angle
72.23
°
β angle
72.23
°
γ angle
72.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Pr6Au
Pm
8.00 · 53.3%
Pr
6.00 · 40.0%
Au
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.0238
eV/atom
Corrected total energy
-70.3431
eV
Raw total energy
-70.3431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1339
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

Pm2Pr Pm2Au Pr

Computed at

2024-10-07 04:01:15.352453

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: agm072963100).

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 agm072963100
data_agm072963100
_cell_length_a     8.41749
_cell_length_b     8.41749
_cell_length_c     8.41749
_cell_angle_alpha  72.22810
_cell_angle_beta   72.22810
_cell_angle_gamma  72.22810
_cell_volume       525.85225
_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 0.75177 0.75177 0.75177 1.00000
  Pm2 Pm 0.24823 0.24823 0.24823 1.00000
  Pm3 Pm 0.12013 0.64914 0.95298 1.00000
  Pm4 Pm 0.64914 0.95298 0.12013 1.00000
  Pm5 Pm 0.95298 0.12013 0.64914 1.00000
  Pm6 Pm 0.87987 0.35086 0.04702 1.00000
  Pm7 Pm 0.35086 0.04702 0.87987 1.00000
  Pm8 Pm 0.04702 0.87987 0.35086 1.00000
  Pr1 Pr 0.82381 0.54561 0.38966 1.00000
  Pr2 Pr 0.54561 0.38966 0.82381 1.00000
  Pr3 Pr 0.38966 0.82381 0.54561 1.00000
  Pr4 Pr 0.17619 0.45439 0.61034 1.00000
  Pr5 Pr 0.45439 0.61034 0.17619 1.00000
  Pr6 Pr 0.61034 0.17619 0.45439 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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