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Zr2AlSi2

Alexandria ALEX

Alex-ID: agm005415064 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2AlSi2
Alex-ID
agm005415064
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.87
ų
Cell a
6.1967
Å
Cell b
6.1967
Å
Cell c
6.1967
Å
α angle
138.13
°
β angle
138.13
°
γ angle
60.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlSi2
Zr
2.00 · 40.0%
Al
1.00 · 20.0%
Si
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6680
eV/atom
Formation energy
-0.0920
eV/atom
Corrected total energy
-32.1481
eV
Raw total energy
-32.1481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

ZrAl3 ZrSi2 ZrSi

Computed at

2023-03-17 09:48:44.593902

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: agm005415064).

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 agm005415064
data_agm005415064
_cell_length_a     6.19668
_cell_length_b     6.19668
_cell_length_c     6.19668
_cell_angle_alpha  138.12768
_cell_angle_beta   138.12768
_cell_angle_gamma  60.70750
_cell_volume       104.86759
_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 0.75000 0.50000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.60573 0.60573 0.00000 1.00000
  Si2 Si 0.39427 0.39427 0.00000 1.00000
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