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AcGaPtBr

Alexandria ALEX

Alex-ID: agm005216643 · Space group: R-3m (#166)

Basic Information

Formula
AcGaPtBr
Alex-ID
agm005216643
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.81
ų
Cell a
4.5089
Å
Cell b
4.5089
Å
Cell c
14.0343
Å
α angle
80.76
°
β angle
80.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGaPtBr
Ac
2.00 · 25.0%
Ga
2.00 · 25.0%
Pt
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-1.2435
eV/atom
Corrected total energy
-39.7451
eV
Raw total energy
-39.7451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1762
eV
DOS at Fermi level
4.1048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Ac3(GaPt)4 Ac(GaPt)2 AcBr3

Computed at

2022-08-07 13:28:38.658407

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: agm005216643).

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 agm005216643
data_agm005216643
_cell_length_a     4.50891
_cell_length_b     4.50891
_cell_length_c     14.03428
_cell_angle_alpha  80.75601
_cell_angle_beta   80.75601
_cell_angle_gamma  60.00000
_cell_volume       242.80672
_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 0.07772 0.07772 0.76683 1.00000
  Ac2 Ac 0.92228 0.92228 0.23317 1.00000
  Ga1 Ga 0.69129 0.69129 0.92613 1.00000
  Ga2 Ga 0.30871 0.30871 0.07387 1.00000
  Pt1 Pt 0.63031 0.63031 0.10907 1.00000
  Pt2 Pt 0.36969 0.36969 0.89093 1.00000
  Br1 Br 0.79162 0.79162 0.62513 1.00000
  Br2 Br 0.20838 0.20838 0.37487 1.00000
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