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AcGa3Co

Alexandria ALEX

Alex-ID: agm005808030 · Space group: Imma (#74)

Basic Information

Formula
AcGa3Co
Alex-ID
agm005808030
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
204.21
ų
Cell a
6.2392
Å
Cell b
7.0041
Å
Cell c
6.6206
Å
α angle
121.94
°
β angle
118.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcGa3Co
Ac
2.00 · 20.0%
Ga
6.00 · 60.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.4188
eV/atom
Corrected total energy
-44.8279
eV
Raw total energy
-44.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0581
eV
DOS at Fermi level
6.4210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

GaCo AcGa2

Computed at

2023-07-03 10:12:35.927620

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: agm005808030).

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 agm005808030
data_agm005808030
_cell_length_a     6.23916
_cell_length_b     7.00413
_cell_length_c     6.62061
_cell_angle_alpha  121.93552
_cell_angle_beta   118.11172
_cell_angle_gamma  90.00000
_cell_volume       204.20613
_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 0.25000 0.32627 0.50000 1.00000
  Ac2 Ac 0.75000 0.67373 0.50000 1.00000
  Ga1 Ga 0.71013 0.21013 0.92026 1.00000
  Ga2 Ga 0.21013 0.21013 0.92026 1.00000
  Ga3 Ga 0.78987 0.78987 0.07974 1.00000
  Ga4 Ga 0.28987 0.78987 0.07974 1.00000
  Ga5 Ga 0.25000 0.81389 0.50000 1.00000
  Ga6 Ga 0.75000 0.18611 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
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