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La8Pr6Br

Alexandria ALEX

Alex-ID: agm072249175 · Space group: R-3 (#148)

Basic Information

Formula
La8Pr6Br
Alex-ID
agm072249175
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
550.02
ų
Cell a
8.5264
Å
Cell b
8.5264
Å
Cell c
8.5264
Å
α angle
72.70
°
β angle
72.70
°
γ angle
72.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr6Br
La
8.00 · 53.3%
Pr
6.00 · 40.0%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-0.0933
eV/atom
Corrected total energy
-71.1956
eV
Raw total energy
-71.1956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8866
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

LaPr La2Pr La2Br5

Computed at

2024-10-05 11:28:26.668089

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: agm072249175).

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 agm072249175
data_agm072249175
_cell_length_a     8.52639
_cell_length_b     8.52639
_cell_length_c     8.52639
_cell_angle_alpha  72.70283
_cell_angle_beta   72.70283
_cell_angle_gamma  72.70283
_cell_volume       550.02470
_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
  La1 La 0.74634 0.74634 0.74634 1.00000
  La2 La 0.25366 0.25366 0.25366 1.00000
  La3 La 0.12349 0.65081 0.95085 1.00000
  La4 La 0.65081 0.95085 0.12349 1.00000
  La5 La 0.95085 0.12349 0.65081 1.00000
  La6 La 0.87651 0.34919 0.04915 1.00000
  La7 La 0.34919 0.04915 0.87651 1.00000
  La8 La 0.04915 0.87651 0.34919 1.00000
  Pr1 Pr 0.82031 0.54223 0.39366 1.00000
  Pr2 Pr 0.54223 0.39366 0.82031 1.00000
  Pr3 Pr 0.39366 0.82031 0.54223 1.00000
  Pr4 Pr 0.17969 0.45777 0.60634 1.00000
  Pr5 Pr 0.45777 0.60634 0.17969 1.00000
  Pr6 Pr 0.60634 0.17969 0.45777 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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