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Ac3AlZn2

Alexandria ALEX

Alex-ID: agm005676944 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac3AlZn2
Alex-ID
agm005676944
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
362.91
ų
Cell a
5.5442
Å
Cell b
5.5442
Å
Cell c
13.6332
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3AlZn2
Ac
6.00 · 50.0%
Al
2.00 · 16.7%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.2330
eV/atom
Corrected total energy
-40.0507
eV
Raw total energy
-40.0507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

AcAl2 Ac4Zn AcZn

Computed at

2023-08-07 04:08:53.706350

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: agm005676944).

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 agm005676944
data_agm005676944
_cell_length_a     5.54418
_cell_length_b     5.54418
_cell_length_c     13.63317
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       362.91258
_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 0.33333 0.66667 0.41723 1.00000
  Ac2 Ac 0.66667 0.33333 0.08139 1.00000
  Ac3 Ac 0.00000 0.00000 0.75122 1.00000
  Ac4 Ac 0.00000 0.00000 0.24878 1.00000
  Ac5 Ac 0.33333 0.66667 0.91861 1.00000
  Ac6 Ac 0.66667 0.33333 0.58277 1.00000
  Al1 Al 0.33333 0.66667 0.66762 1.00000
  Al2 Al 0.66667 0.33333 0.33238 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33333 0.66667 0.16736 1.00000
  Zn3 Zn 0.66667 0.33333 0.83264 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
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