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Ac3Zn3Ga8

Alexandria ALEX

Alex-ID: agm005687567 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Zn3Ga8
Alex-ID
agm005687567
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.83
ų
Cell a
4.5304
Å
Cell b
8.7848
Å
Cell c
8.7095
Å
α angle
70.47
°
β angle
74.92
°
γ angle
75.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn3Ga8
Ac
3.00 · 21.4%
Zn
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.4267
eV/atom
Corrected total energy
-46.3682
eV
Raw total energy
-46.3682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Ac2Zn3Ga5 AcZnGa3 Ac3Ga8

Computed at

2023-06-29 11:51:15.868654

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: agm005687567).

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 agm005687567
data_agm005687567
_cell_length_a     4.53044
_cell_length_b     8.78477
_cell_length_c     8.70953
_cell_angle_alpha  70.46912
_cell_angle_beta   74.92489
_cell_angle_gamma  75.05703
_cell_volume       309.82940
_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 0.31711 0.68098 0.68480 1.00000
  Ac2 Ac 0.68289 0.31902 0.31520 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66209 0.70326 0.97256 1.00000
  Zn3 Zn 0.33791 0.29674 0.02744 1.00000
  Ga1 Ga 0.15168 0.11971 0.57693 1.00000
  Ga2 Ga 0.84832 0.88029 0.42307 1.00000
  Ga3 Ga 0.85114 0.41849 0.87922 1.00000
  Ga4 Ga 0.14886 0.58151 0.12078 1.00000
  Ga5 Ga 0.50058 0.71662 0.28222 1.00000
  Ga6 Ga 0.49942 0.28338 0.71778 1.00000
  Ga7 Ga 0.34124 0.03337 0.28416 1.00000
  Ga8 Ga 0.65876 0.96663 0.71584 1.00000
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