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ZrAl

Alexandria ALEX

Alex-ID: agm004469723 · Space group: Pm-3n (#223)

Basic Information

Formula
ZrAl
Alex-ID
agm004469723
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
453.74
ų
Cell a
7.6843
Å
Cell b
7.6843
Å
Cell c
7.6843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl
Zr
6.00 · 50.0%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
1.8570
eV/atom
Formation energy
1.3702
eV/atom
Corrected total energy
-57.3200
eV
Raw total energy
-57.3200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

Zr6Al7 Zr4Al3

Computed at

2022-05-29 11:31:36.571346

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: agm004469723).

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 agm004469723
data_agm004469723
_cell_length_a     7.68427
_cell_length_b     7.68427
_cell_length_c     7.68427
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.74082
_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 0.25000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.25000 1.00000
  Zr4 Zr 0.50000 0.00000 0.75000 1.00000
  Zr5 Zr 0.00000 0.25000 0.50000 1.00000
  Zr6 Zr 0.00000 0.75000 0.50000 1.00000
  Al1 Al 0.25000 0.00000 0.50000 1.00000
  Al2 Al 0.75000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.25000 1.00000
  Al4 Al 0.00000 0.50000 0.75000 1.00000
  Al5 Al 0.50000 0.25000 0.00000 1.00000
  Al6 Al 0.50000 0.75000 0.00000 1.00000
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