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Ac8Pt6Br

Alexandria ALEX

Alex-ID: agm006010184 · Space group: P-3 (#147)

Basic Information

Formula
Ac8Pt6Br
Alex-ID
agm006010184
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
534.67
ų
Cell a
4.5913
Å
Cell b
11.5959
Å
Cell c
11.5959
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pt6Br
Ac
8.00 · 53.3%
Pt
6.00 · 40.0%
Br
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
-1.0489
eV/atom
Corrected total energy
-86.8022
eV
Raw total energy
-86.8022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_9_spg147

Decomposition

Ac6Pt5 Ac2PtBr

Computed at

2023-08-31 00:44:56.066231

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: agm006010184).

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 agm006010184
data_agm006010184
_cell_length_a     4.59134
_cell_length_b     11.59594
_cell_length_c     11.59594
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.66530
_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 0.74477 0.96987 0.32714 1.00000
  Ac2 Ac 0.74477 0.67286 0.64272 1.00000
  Ac3 Ac 0.74477 0.35728 0.03013 1.00000
  Ac4 Ac 0.25523 0.03013 0.67286 1.00000
  Ac5 Ac 0.25523 0.32714 0.35728 1.00000
  Ac6 Ac 0.25523 0.64272 0.96987 1.00000
  Ac7 Ac 0.74724 0.33333 0.66667 1.00000
  Ac8 Ac 0.25276 0.66667 0.33333 1.00000
  Pt1 Pt 0.75372 0.66490 0.14854 1.00000
  Pt2 Pt 0.75372 0.85146 0.51635 1.00000
  Pt3 Pt 0.75372 0.48365 0.33510 1.00000
  Pt4 Pt 0.24628 0.33510 0.85146 1.00000
  Pt5 Pt 0.24628 0.14854 0.48365 1.00000
  Pt6 Pt 0.24628 0.51635 0.66490 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
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