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Zr5AlSi2

Alexandria ALEX

Alex-ID: agm005491756 · Space group: Immm (#71)

Basic Information

Formula
Zr5AlSi2
Alex-ID
agm005491756
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.40
ų
Cell a
7.9151
Å
Cell b
7.9151
Å
Cell c
7.9151
Å
α angle
154.07
°
β angle
129.03
°
γ angle
58.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5AlSi2
Zr
5.00 · 62.5%
Al
1.00 · 12.5%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2774
eV/atom
Formation energy
-0.4312
eV/atom
Corrected total energy
-60.7820
eV
Raw total energy
-60.7820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_206_spg71

Decomposition

Zr3Si2 Zr4Al3 Zr2Si

Computed at

2023-03-18 08:15:32.525930

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: agm005491756).

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 agm005491756
data_agm005491756
_cell_length_a     7.91506
_cell_length_b     7.91506
_cell_length_c     7.91506
_cell_angle_alpha  154.07250
_cell_angle_beta   129.03229
_cell_angle_gamma  58.05490
_cell_volume       167.39792
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.36337 0.63660 0.72677 1.00000
  Zr3 Zr 0.63663 0.36340 0.27323 1.00000
  Zr4 Zr 0.90983 0.63660 0.27323 1.00000
  Zr5 Zr 0.09017 0.36340 0.72677 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.69905 0.19905 0.50000 1.00000
  Si2 Si 0.30095 0.80095 0.50000 1.00000
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