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Ac(Zn3Ga4)2

Alexandria ALEX

Alex-ID: agm072899747 · Space group: R-3 (#148)

Basic Information

Formula
Ac(Zn3Ga4)2
Alex-ID
agm072899747
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
286.53
ų
Cell a
6.7714
Å
Cell b
6.7714
Å
Cell c
6.7714
Å
α angle
75.94
°
β angle
75.94
°
γ angle
75.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Zn3Ga4)2
Ac
1.00 · 6.7%
Zn
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.0950
eV/atom
Corrected total energy
-37.4373
eV
Raw total energy
-37.4373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

AcZnGa6 AcZn13 Zn2Ga7

Computed at

2024-10-08 13:33:47.851317

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: agm072899747).

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 agm072899747
data_agm072899747
_cell_length_a     6.77143
_cell_length_b     6.77143
_cell_length_c     6.77143
_cell_angle_alpha  75.93976
_cell_angle_beta   75.93976
_cell_angle_gamma  75.93976
_cell_volume       286.52534
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.17709 0.56810 0.36135 1.00000
  Zn2 Zn 0.36135 0.17709 0.56810 1.00000
  Zn3 Zn 0.56810 0.36135 0.17709 1.00000
  Zn4 Zn 0.82291 0.43190 0.63865 1.00000
  Zn5 Zn 0.63865 0.82291 0.43190 1.00000
  Zn6 Zn 0.43190 0.63865 0.82291 1.00000
  Ga1 Ga 0.22178 0.22178 0.22178 1.00000
  Ga2 Ga 0.77822 0.77822 0.77822 1.00000
  Ga3 Ga 0.80532 0.13180 0.47614 1.00000
  Ga4 Ga 0.47614 0.80532 0.13180 1.00000
  Ga5 Ga 0.13180 0.47614 0.80532 1.00000
  Ga6 Ga 0.19468 0.86820 0.52386 1.00000
  Ga7 Ga 0.52386 0.19468 0.86820 1.00000
  Ga8 Ga 0.86820 0.52386 0.19468 1.00000
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