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ZrAlZn4

Alexandria ALEX

Alex-ID: agm005484398 · Space group: F-43m (#216)

Basic Information

Formula
ZrAlZn4
Alex-ID
agm005484398
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
98.78
ų
Cell a
5.1886
Å
Cell b
5.1886
Å
Cell c
5.1886
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlZn4
Zr
1.00 · 16.7%
Al
1.00 · 16.7%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2601
eV/atom
Formation energy
-0.0144
eV/atom
Corrected total energy
-17.4932
eV
Raw total energy
-17.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2358
Total magnetisation
0.0082
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

ZrAl2Zn Zr5Zn39 Zr2(AlZn)3

Computed at

2023-03-18 05:20:41.466674

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: agm005484398).

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 agm005484398
data_agm005484398
_cell_length_a     5.18865
_cell_length_b     5.18865
_cell_length_c     5.18865
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       98.77516
_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
  Zr1 Zr 0.75000 0.75000 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.87315 0.37562 0.37562 1.00000
  Zn2 Zn 0.37562 0.37562 0.87315 1.00000
  Zn3 Zn 0.37562 0.87315 0.37562 1.00000
  Zn4 Zn 0.37562 0.37562 0.37562 1.00000
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