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Ac3Ga8Pt3

Alexandria ALEX

Alex-ID: agm005685782 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Ga8Pt3
Alex-ID
agm005685782
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.06
ų
Cell a
4.6188
Å
Cell b
8.5681
Å
Cell c
8.6969
Å
α angle
65.11
°
β angle
74.60
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ga8Pt3
Ac
3.00 · 21.4%
Ga
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1068
eV/atom
Formation energy
-0.7146
eV/atom
Corrected total energy
-64.8285
eV
Raw total energy
-64.8285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

AcGaPt AcGa3Pt

Computed at

2023-06-29 09:52:52.227917

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: agm005685782).

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 agm005685782
data_agm005685782
_cell_length_a     4.61883
_cell_length_b     8.56809
_cell_length_c     8.69689
_cell_angle_alpha  65.11014
_cell_angle_beta   74.60068
_cell_angle_gamma  74.36330
_cell_volume       296.06056
_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 0.29125 0.71888 0.69863 1.00000
  Ac2 Ac 0.70875 0.28112 0.30137 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13475 0.15311 0.57739 1.00000
  Ga2 Ga 0.86525 0.84689 0.42261 1.00000
  Ga3 Ga 0.84700 0.43503 0.87098 1.00000
  Ga4 Ga 0.15300 0.56497 0.12902 1.00000
  Ga5 Ga 0.50563 0.67189 0.31685 1.00000
  Ga6 Ga 0.49437 0.32811 0.68315 1.00000
  Ga7 Ga 0.34639 0.01871 0.28851 1.00000
  Ga8 Ga 0.65361 0.98129 0.71149 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.65028 0.70366 0.99579 1.00000
  Pt3 Pt 0.34972 0.29634 0.00421 1.00000
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