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Ac3Ga3Pt8

Alexandria ALEX

Alex-ID: agm005685791 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Ga3Pt8
Alex-ID
agm005685791
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.93
ų
Cell a
4.3938
Å
Cell b
8.5615
Å
Cell c
9.0697
Å
α angle
63.52
°
β angle
75.98
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ga3Pt8
Ac
3.00 · 21.4%
Ga
3.00 · 21.4%
Pt
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9455
eV/atom
Corrected total energy
-83.3614
eV
Raw total energy
-83.3614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
4.2882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

AcGaPt4 AcGaPt2

Computed at

2023-06-29 09:42:20.616395

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: agm005685791).

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 agm005685791
data_agm005685791
_cell_length_a     4.39383
_cell_length_b     8.56150
_cell_length_c     9.06970
_cell_angle_alpha  63.52170
_cell_angle_beta   75.98203
_cell_angle_gamma  75.13134
_cell_volume       291.92845
_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 0.29642 0.75040 0.65676 1.00000
  Ac2 Ac 0.70358 0.24960 0.34324 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.68017 0.64385 0.99581 1.00000
  Ga3 Ga 0.31983 0.35615 0.00419 1.00000
  Pt1 Pt 0.10593 0.16528 0.62286 1.00000
  Pt2 Pt 0.89407 0.83472 0.37714 1.00000
  Pt3 Pt 0.86808 0.42971 0.83414 1.00000
  Pt4 Pt 0.13192 0.57029 0.16586 1.00000
  Pt5 Pt 0.51040 0.66304 0.31617 1.00000
  Pt6 Pt 0.48960 0.33696 0.68383 1.00000
  Pt7 Pt 0.35800 0.04735 0.23666 1.00000
  Pt8 Pt 0.64200 0.95265 0.76334 1.00000
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