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ZrAl2

Alexandria ALEX

Alex-ID: agm005484474 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrAl2
Alex-ID
agm005484474
Elements
2
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
110.06
ų
Cell a
4.7754
Å
Cell b
4.7754
Å
Cell c
5.5730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2
Zr
2.00 · 33.3%
Al
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3439
eV/atom
Formation energy
-0.1941
eV/atom
Corrected total energy
-33.2433
eV
Raw total energy
-33.2433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9847
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_2018_spg194

Decomposition

ZrAl2

Computed at

2023-03-18 04:10:52.173286

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: agm005484474).

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 agm005484474
data_agm005484474
_cell_length_a     4.77544
_cell_length_b     4.77544
_cell_length_c     5.57304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       110.06491
_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 0.66667 0.33333 0.25000 1.00000
  Zr2 Zr 0.33333 0.66667 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.33333 0.66667 0.25000 1.00000
  Al4 Al 0.66667 0.33333 0.75000 1.00000
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