Navigation

HEAS Data Platform · Materials Science Database

Zr4ZnSn

Alexandria ALEX

Alex-ID: agm013740355 · Space group: I422 (#97)

Basic Information

Formula
Zr4ZnSn
Alex-ID
agm013740355
Elements
3
Sites
6
Space group
I422 (#97)
Crystal system
tetragonal
Volume
130.74
ų
Cell a
5.5951
Å
Cell b
5.5951
Å
Cell c
5.5951
Å
α angle
104.07
°
β angle
104.07
°
γ angle
120.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ZnSn
Zr
4.00 · 66.7%
Zn
1.00 · 16.7%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2970
eV/atom
Corrected total energy
-41.2557
eV
Raw total energy
-41.2557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_561_spg5

Decomposition

ZrZn Zr5ZnSn3 Zr

Computed at

2025-04-16 20:21:53

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: agm013740355).

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 agm013740355
data_agm013740355
_cell_length_a     5.59511
_cell_length_b     5.59511
_cell_length_c     5.59511
_cell_angle_alpha  104.07316
_cell_angle_beta   104.07316
_cell_angle_gamma  120.90919
_cell_volume       130.73927
_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 0.09990 0.59990 0.19981 1.00000
  Zr2 Zr 0.40010 0.90010 0.80019 1.00000
  Zr3 Zr 0.59990 0.40010 0.50000 1.00000
  Zr4 Zr 0.90010 0.09990 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
Get direct link