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Zr2Al4Si

Alexandria ALEX

Alex-ID: agm005485979 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr2Al4Si
Alex-ID
agm005485979
Elements
3
Sites
7
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
134.14
ų
Cell a
3.0562
Å
Cell b
3.0562
Å
Cell c
16.5825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Al4Si
Zr
2.00 · 28.6%
Al
4.00 · 57.1%
Si
1.00 · 14.3%

Energy & Stability

Energy above hull
0.6744
eV/atom
Formation energy
0.1208
eV/atom
Corrected total energy
-36.6557
eV
Raw total energy
-36.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_493_spg164

Decomposition

ZrAl3 ZrSi2 ZrSi

Computed at

2023-03-17 22:26:32.339548

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: agm005485979).

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 agm005485979
data_agm005485979
_cell_length_a     3.05624
_cell_length_b     3.05624
_cell_length_c     16.58254
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       134.13955
_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 0.33333 0.66667 0.21003 1.00000
  Zr2 Zr 0.66667 0.33333 0.78997 1.00000
  Al1 Al 0.33333 0.66667 0.93473 1.00000
  Al2 Al 0.66667 0.33333 0.06527 1.00000
  Al3 Al 0.33333 0.66667 0.37916 1.00000
  Al4 Al 0.66667 0.33333 0.62084 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
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