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Ac2Zn2Ga

Alexandria ALEX

Alex-ID: agm003391663 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Zn2Ga
Alex-ID
agm003391663
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.87
ų
Cell a
4.7588
Å
Cell b
6.1229
Å
Cell c
10.4021
Å
α angle
85.18
°
β angle
76.78
°
γ angle
67.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn2Ga
Ac
4.00 · 40.0%
Zn
4.00 · 40.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.3618
eV/atom
Corrected total energy
-31.2235
eV
Raw total energy
-31.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
7.6944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1633_spg12

Decomposition

AcZn2 AcGa

Computed at

2022-02-12 03:15:04.733774

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: agm003391663).

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 agm003391663
data_agm003391663
_cell_length_a     4.75881
_cell_length_b     6.12293
_cell_length_c     10.40213
_cell_angle_alpha  85.17844
_cell_angle_beta   76.77697
_cell_angle_gamma  67.13223
_cell_volume       271.86574
_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 0.68488 0.28994 0.34030 1.00000
  Ac2 Ac 0.90971 0.29035 0.89022 1.00000
  Ac3 Ac 0.31512 0.71006 0.65970 1.00000
  Ac4 Ac 0.09029 0.70965 0.10978 1.00000
  Zn1 Zn 0.08393 0.27454 0.55761 1.00000
  Zn2 Zn 0.61846 0.87711 0.88597 1.00000
  Zn3 Zn 0.91607 0.72546 0.44239 1.00000
  Zn4 Zn 0.38154 0.12289 0.11403 1.00000
  Ga1 Ga 0.61791 0.10962 0.65457 1.00000
  Ga2 Ga 0.38209 0.89038 0.34543 1.00000
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