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Zr5Zn3

Alexandria ALEX

Alex-ID: agm005491104 · Space group: Fmm2 (#42)

Basic Information

Formula
Zr5Zn3
Alex-ID
agm005491104
Elements
2
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
160.89
ų
Cell a
7.1544
Å
Cell b
6.1631
Å
Cell c
5.7567
Å
α angle
73.68
°
β angle
55.77
°
γ angle
50.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Zn3
Zr
5.00 · 62.5%
Zn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1011
eV/atom
Formation energy
-0.1050
eV/atom
Corrected total energy
-47.4153
eV
Raw total energy
-47.4153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
6.2561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_44_spg229

Decomposition

ZrZn Zr

Computed at

2023-03-19 05:05:58.598518

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: agm005491104).

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 agm005491104
data_agm005491104
_cell_length_a     7.15439
_cell_length_b     6.16313
_cell_length_c     5.75672
_cell_angle_alpha  73.68074
_cell_angle_beta   55.76533
_cell_angle_gamma  50.55393
_cell_volume       160.88810
_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 0.50283 0.50283 0.49717 1.00000
  Zr2 Zr 0.61169 0.04731 0.95269 1.00000
  Zr3 Zr 0.04731 0.61169 0.38831 1.00000
  Zr4 Zr 0.58204 0.58204 0.91796 1.00000
  Zr5 Zr 0.08204 0.08204 0.41796 1.00000
  Zn1 Zn 0.04036 0.44947 0.95964 1.00000
  Zn2 Zn 0.44947 0.04036 0.55053 1.00000
  Zn3 Zn 0.01760 0.01760 0.98240 1.00000
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