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Ac6Pr8Br

Alexandria ALEX

Alex-ID: agm071696243 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Pr8Br
Alex-ID
agm071696243
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
592.97
ų
Cell a
8.7568
Å
Cell b
8.7568
Å
Cell c
8.7568
Å
α angle
72.34
°
β angle
72.34
°
γ angle
72.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Pr8Br
Ac
6.00 · 40.0%
Pr
8.00 · 53.3%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.0893
eV/atom
Corrected total energy
-65.9349
eV
Raw total energy
-65.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.9231
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ac Pr AcBr3

Computed at

2024-10-05 11:22:40.098437

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: agm071696243).

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 agm071696243
data_agm071696243
_cell_length_a     8.75677
_cell_length_b     8.75677
_cell_length_c     8.75677
_cell_angle_alpha  72.34477
_cell_angle_beta   72.34476
_cell_angle_gamma  72.34477
_cell_volume       592.97451
_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
  Ac1 Ac 0.82247 0.54098 0.38974 1.00000
  Ac2 Ac 0.54098 0.38974 0.82247 1.00000
  Ac3 Ac 0.38974 0.82247 0.54098 1.00000
  Ac4 Ac 0.17753 0.45902 0.61026 1.00000
  Ac5 Ac 0.45902 0.61026 0.17753 1.00000
  Ac6 Ac 0.61026 0.17753 0.45902 1.00000
  Pr1 Pr 0.75379 0.75379 0.75379 1.00000
  Pr2 Pr 0.24621 0.24621 0.24621 1.00000
  Pr3 Pr 0.11267 0.65712 0.95867 1.00000
  Pr4 Pr 0.65712 0.95867 0.11267 1.00000
  Pr5 Pr 0.95867 0.11267 0.65712 1.00000
  Pr6 Pr 0.88733 0.34288 0.04133 1.00000
  Pr7 Pr 0.34288 0.04133 0.88733 1.00000
  Pr8 Pr 0.04133 0.88733 0.34288 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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