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ZrAl2Si

Alexandria ALEX

Alex-ID: agm005491619 · Space group: Cmcm (#63)

Basic Information

Formula
ZrAl2Si
Alex-ID
agm005491619
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
153.08
ų
Cell a
5.1190
Å
Cell b
5.1190
Å
Cell c
8.5374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
136.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2Si
Zr
2.00 · 25.0%
Al
4.00 · 50.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
-0.2215
eV/atom
Corrected total energy
-44.6965
eV
Raw total energy
-44.6965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1038
eV
DOS at Fermi level
3.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_975_spg63

Decomposition

ZrAl3 ZrSi2 Al

Computed at

2023-03-18 07:47:42.968556

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: agm005491619).

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 agm005491619
data_agm005491619
_cell_length_a     5.11904
_cell_length_b     5.11904
_cell_length_c     8.53736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  136.82232
_cell_volume       153.08195
_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 0.69409 0.30591 0.25000 1.00000
  Zr2 Zr 0.30591 0.69409 0.75000 1.00000
  Al1 Al 0.38337 0.61663 0.41571 1.00000
  Al2 Al 0.61663 0.38337 0.91571 1.00000
  Al3 Al 0.38337 0.61663 0.08429 1.00000
  Al4 Al 0.61663 0.38337 0.58429 1.00000
  Si1 Si 0.98893 0.01107 0.25000 1.00000
  Si2 Si 0.01107 0.98893 0.75000 1.00000
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