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Ac6ZnGa

Alexandria ALEX

Alex-ID: agm005823391 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac6ZnGa
Alex-ID
agm005823391
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
300.23
ų
Cell a
5.6024
Å
Cell b
5.6024
Å
Cell c
10.3533
Å
α angle
74.30
°
β angle
74.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6ZnGa
Ac
6.00 · 75.0%
Zn
1.00 · 12.5%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-30.2794
eV
Raw total energy
-30.2794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Ac5Ga3 Ac4Zn Ac

Computed at

2023-07-25 09:14:54.282166

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: agm005823391).

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 agm005823391
data_agm005823391
_cell_length_a     5.60239
_cell_length_b     5.60238
_cell_length_c     10.35327
_cell_angle_alpha  74.30250
_cell_angle_beta   74.30286
_cell_angle_gamma  89.99995
_cell_volume       300.22752
_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 0.75130 0.75128 0.49744 1.00000
  Ac2 Ac 0.59994 0.09998 0.80009 1.00000
  Ac3 Ac 0.09999 0.59997 0.80008 1.00000
  Ac4 Ac 0.40006 0.90002 0.19991 1.00000
  Ac5 Ac 0.24870 0.24872 0.50256 1.00000
  Ac6 Ac 0.90001 0.40003 0.19992 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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