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Pr8Ga6S

Alexandria ALEX

Alex-ID: agm072933665 · Space group: R-3 (#148)

Basic Information

Formula
Pr8Ga6S
Alex-ID
agm072933665
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
441.57
ų
Cell a
7.9205
Å
Cell b
7.9205
Å
Cell c
7.9205
Å
α angle
72.82
°
β angle
72.82
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Ga6S
Pr
8.00 · 53.3%
Ga
6.00 · 40.0%
S
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.6438
eV/atom
Corrected total energy
-70.2314
eV
Raw total energy
-69.5679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
14.9406
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Pr5Ga3 Pr4GaS3 PrGa

Computed at

2024-10-07 09:17:24.066014

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: agm072933665).

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 agm072933665
data_agm072933665
_cell_length_a     7.92050
_cell_length_b     7.92050
_cell_length_c     7.92050
_cell_angle_alpha  72.81753
_cell_angle_beta   72.81753
_cell_angle_gamma  72.81753
_cell_volume       441.57329
_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 0.68293 0.68293 0.68293 1.00000
  Pr2 Pr 0.31707 0.31707 0.31707 1.00000
  Pr3 Pr 0.15855 0.66216 0.89101 1.00000
  Pr4 Pr 0.66216 0.89101 0.15855 1.00000
  Pr5 Pr 0.89101 0.15855 0.66216 1.00000
  Pr6 Pr 0.84145 0.33784 0.10899 1.00000
  Pr7 Pr 0.33784 0.10899 0.84145 1.00000
  Pr8 Pr 0.10899 0.84145 0.33784 1.00000
  Ga1 Ga 0.92879 0.53231 0.34678 1.00000
  Ga2 Ga 0.53231 0.34678 0.92879 1.00000
  Ga3 Ga 0.34678 0.92879 0.53231 1.00000
  Ga4 Ga 0.07121 0.46769 0.65322 1.00000
  Ga5 Ga 0.46769 0.65322 0.07121 1.00000
  Ga6 Ga 0.65322 0.07121 0.46769 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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