Navigation

HEAS Data Platform · Materials Science Database

ZrAl2Si5

Alexandria ALEX

Alex-ID: agm005491501 · Space group: Immm (#71)

Basic Information

Formula
ZrAl2Si5
Alex-ID
agm005491501
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
128.17
ų
Cell a
6.9007
Å
Cell b
6.9007
Å
Cell c
6.9007
Å
α angle
155.36
°
β angle
108.67
°
γ angle
76.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2Si5
Zr
1.00 · 12.5%
Al
2.00 · 25.0%
Si
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3549
eV/atom
Formation energy
0.1090
eV/atom
Corrected total energy
-42.2824
eV
Raw total energy
-42.2824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
4.1190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_196_spg71

Decomposition

ZrSi2 Si Al

Computed at

2023-03-18 07:52:43.544676

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: agm005491501).

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 agm005491501
data_agm005491501
_cell_length_a     6.90071
_cell_length_b     6.90071
_cell_length_c     6.90071
_cell_angle_alpha  155.36381
_cell_angle_beta   108.67176
_cell_angle_gamma  76.75478
_cell_volume       128.16971
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.74761 0.24761 0.50000 1.00000
  Al2 Al 0.25239 0.75239 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.84334 0.61525 0.22810 1.00000
  Si3 Si 0.15666 0.38475 0.77190 1.00000
  Si4 Si 0.38715 0.61525 0.77190 1.00000
  Si5 Si 0.61285 0.38475 0.22810 1.00000
Get direct link