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Ac4Al2Zn

Alexandria ALEX

Alex-ID: agm096576448 · Space group: P2/m (#10)

Basic Information

Formula
Ac4Al2Zn
Alex-ID
agm096576448
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.76
ų
Cell a
4.8602
Å
Cell b
5.4095
Å
Cell c
9.2371
Å
α angle
90.00
°
β angle
88.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Al2Zn
Ac
4.00 · 57.1%
Al
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-25.7247
eV
Raw total energy
-25.7247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
4.9787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3664_spg65

Decomposition

AcAl2 Ac4Zn AcZn

Computed at

2025-04-10 13:39:08

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: agm096576448).

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 agm096576448
data_agm096576448
_cell_length_a     4.86016
_cell_length_b     5.40955
_cell_length_c     9.23707
_cell_angle_alpha  89.99893
_cell_angle_beta   88.37415
_cell_angle_gamma  90.00365
_cell_volume       242.75634
_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 0.26791 0.49995 0.82467 1.00000
  Ac2 Ac 0.25853 0.00009 0.34076 1.00000
  Ac3 Ac 0.74358 0.00008 0.66107 1.00000
  Ac4 Ac 0.73239 0.49997 0.17333 1.00000
  Al1 Al 0.00150 0.00003 0.00049 1.00000
  Al2 Al 0.99491 0.50010 0.49959 1.00000
  Zn1 Zn 0.50119 0.99979 0.00009 1.00000
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