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Zr2AlSi

Alexandria ALEX

Alex-ID: agm005491489 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Zr2AlSi
Alex-ID
agm005491489
Elements
3
Sites
8
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
167.60
ų
Cell a
4.4991
Å
Cell b
4.4991
Å
Cell c
9.5606
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlSi
Zr
4.00 · 50.0%
Al
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5746
eV/atom
Formation energy
-0.1795
eV/atom
Corrected total energy
-53.9660
eV
Raw total energy
-53.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_136_spg164

Decomposition

Zr3Si2 ZrAl2

Computed at

2023-03-18 08:16:39.410805

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: agm005491489).

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 agm005491489
data_agm005491489
_cell_length_a     4.49913
_cell_length_b     4.49913
_cell_length_c     9.56063
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.60006
_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 0.92504 1.00000
  Zr2 Zr 0.33333 0.66667 0.07496 1.00000
  Zr3 Zr 0.66667 0.33333 0.26560 1.00000
  Zr4 Zr 0.33333 0.66667 0.73440 1.00000
  Al1 Al 0.66667 0.33333 0.56251 1.00000
  Al2 Al 0.33333 0.66667 0.43749 1.00000
  Si1 Si 0.00000 0.00000 0.14982 1.00000
  Si2 Si 0.00000 0.00000 0.85018 1.00000
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