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ZrAlSi2

Alexandria ALEX

Alex-ID: agm005498567 · Space group: Cmcm (#63)

Basic Information

Formula
ZrAlSi2
Alex-ID
agm005498567
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.88
ų
Cell a
5.5623
Å
Cell b
5.5623
Å
Cell c
7.0521
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlSi2
Zr
2.00 · 25.0%
Al
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
-0.3078
eV/atom
Corrected total energy
-48.7416
eV
Raw total energy
-48.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
4.9192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

ZrSi2 Al

Computed at

2023-03-18 08:14:01.312841

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: agm005498567).

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 agm005498567
data_agm005498567
_cell_length_a     5.56232
_cell_length_b     5.56232
_cell_length_c     7.05213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.48091
_cell_volume       135.88244
_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 0.46207 0.53793 0.25000 1.00000
  Zr2 Zr 0.53793 0.46207 0.75000 1.00000
  Al1 Al 0.26506 0.73494 0.75000 1.00000
  Al2 Al 0.73494 0.26506 0.25000 1.00000
  Si1 Si 0.11268 0.88732 0.04633 1.00000
  Si2 Si 0.88732 0.11268 0.54633 1.00000
  Si3 Si 0.11268 0.88732 0.45367 1.00000
  Si4 Si 0.88732 0.11268 0.95367 1.00000
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