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Ac5Ga3

Alexandria ALEX

Alex-ID: agm005534892 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula
Ac5Ga3
Alex-ID
agm005534892
Elements
2
Sites
32
Space group
P4/ncc (#130)
Crystal system
tetragonal
Volume
1,090.32
ų
Cell a
8.2673
Å
Cell b
8.2673
Å
Cell c
15.9523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ga3
Ac
20.00 · 62.5%
Ga
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3900
eV/atom
Corrected total energy
-131.0269
eV
Raw total energy
-131.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
27.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_78_spg130

Decomposition

Ac5Ga3

Computed at

2023-05-27 23:58:56.524420

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: agm005534892).

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 agm005534892
data_agm005534892
_cell_length_a     8.26735
_cell_length_b     8.26735
_cell_length_c     15.95227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1090.32309
_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 0.81279 0.84238 0.60387 1.00000
  Ac2 Ac 0.18721 0.84238 0.10387 1.00000
  Ac3 Ac 0.15762 0.81279 0.39613 1.00000
  Ac4 Ac 0.00000 0.50000 0.71862 1.00000
  Ac5 Ac 0.84238 0.18721 0.39613 1.00000
  Ac6 Ac 0.68721 0.65762 0.39613 1.00000
  Ac7 Ac 0.65762 0.31279 0.60387 1.00000
  Ac8 Ac 0.34238 0.68721 0.60387 1.00000
  Ac9 Ac 0.00000 0.50000 0.21862 1.00000
  Ac10 Ac 0.65762 0.68721 0.10387 1.00000
  Ac11 Ac 0.68721 0.34238 0.89613 1.00000
  Ac12 Ac 0.84238 0.81279 0.89613 1.00000
  Ac13 Ac 0.31279 0.34238 0.39613 1.00000
  Ac14 Ac 0.18721 0.15762 0.60387 1.00000
  Ac15 Ac 0.81279 0.15762 0.10387 1.00000
  Ac16 Ac 0.31279 0.65762 0.89613 1.00000
  Ac17 Ac 0.34238 0.31279 0.10387 1.00000
  Ac18 Ac 0.50000 0.00000 0.28138 1.00000
  Ac19 Ac 0.15762 0.18721 0.89613 1.00000
  Ac20 Ac 0.50000 0.00000 0.78138 1.00000
  Ga1 Ga 0.61565 0.38435 0.25000 1.00000
  Ga2 Ga 0.11565 0.88435 0.75000 1.00000
  Ga3 Ga 0.38435 0.38435 0.75000 1.00000
  Ga4 Ga 0.38435 0.61565 0.25000 1.00000
  Ga5 Ga 0.88435 0.88435 0.25000 1.00000
  Ga6 Ga 0.61565 0.61565 0.75000 1.00000
  Ga7 Ga 0.00000 0.50000 0.51151 1.00000
  Ga8 Ga 0.88435 0.11565 0.75000 1.00000
  Ga9 Ga 0.50000 0.00000 0.48849 1.00000
  Ga10 Ga 0.50000 0.00000 0.98849 1.00000
  Ga11 Ga 0.11565 0.11565 0.25000 1.00000
  Ga12 Ga 0.00000 0.50000 0.01151 1.00000
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