Navigation

HEAS Data Platform · Materials Science Database

Zr5Si

Alexandria ALEX

Alex-ID: agm005459797 · Space group: Cm (#8)

Basic Information

Formula
Zr5Si
Alex-ID
agm005459797
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
129.04
ų
Cell a
5.8146
Å
Cell b
5.8146
Å
Cell c
7.4136
Å
α angle
74.80
°
β angle
74.80
°
γ angle
32.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Si
Zr
5.00 · 83.3%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-0.1579
eV/atom
Corrected total energy
-49.1111
eV
Raw total energy
-49.1111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
7.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Zr2Si Zr

Computed at

2023-03-21 23:35:09.858946

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: agm005459797).

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 agm005459797
data_agm005459797
_cell_length_a     5.81461
_cell_length_b     5.81461
_cell_length_c     7.41363
_cell_angle_alpha  74.79970
_cell_angle_beta   74.79970
_cell_angle_gamma  32.35342
_cell_volume       129.03890
_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 0.67401 0.67401 0.67314 1.00000
  Zr2 Zr 0.34448 0.34448 0.30147 1.00000
  Zr3 Zr 0.39825 0.39825 0.74663 1.00000
  Zr4 Zr 0.05584 0.05584 0.38788 1.00000
  Zr5 Zr 0.70105 0.70105 0.05278 1.00000
  Si1 Si 0.99303 0.99303 0.00476 1.00000
Get direct link