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Ac5Ga2

Alexandria ALEX

Alex-ID: agm005531373 · Space group: Ibam (#72)

Basic Information

Formula
Ac5Ga2
Alex-ID
agm005531373
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
500.51
ų
Cell a
7.2394
Å
Cell b
8.5527
Å
Cell c
9.8354
Å
α angle
115.77
°
β angle
111.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ga2
Ac
10.00 · 71.4%
Ga
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-0.1856
eV/atom
Corrected total energy
-55.8001
eV
Raw total energy
-55.8001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.7511
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5_222_spg72

Decomposition

Ac5Ga3 Ac

Computed at

2023-05-29 16:15:26.353597

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: agm005531373).

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 agm005531373
data_agm005531373
_cell_length_a     7.23936
_cell_length_b     8.55272
_cell_length_c     9.83542
_cell_angle_alpha  115.77203
_cell_angle_beta   111.59386
_cell_angle_gamma  90.00000
_cell_volume       500.51173
_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 0.07816 0.23305 0.15632 1.00000
  Ac2 Ac 0.92184 0.76695 0.84368 1.00000
  Ac3 Ac 0.57816 0.92327 0.15632 1.00000
  Ac4 Ac 0.42184 0.07673 0.84368 1.00000
  Ac5 Ac 0.48620 0.73620 0.47240 1.00000
  Ac6 Ac 0.01380 0.26380 0.52760 1.00000
  Ac7 Ac 0.51380 0.26380 0.52760 1.00000
  Ac8 Ac 0.98620 0.73620 0.47240 1.00000
  Ac9 Ac 0.75000 0.50000 0.00000 1.00000
  Ac10 Ac 0.25000 0.50000 0.00000 1.00000
  Ga1 Ga 0.37481 0.64463 0.74962 1.00000
  Ga2 Ga 0.62519 0.35537 0.25038 1.00000
  Ga3 Ga 0.87481 0.10499 0.74962 1.00000
  Ga4 Ga 0.12519 0.89501 0.25038 1.00000
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