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ZrZn2

Alexandria ALEX

Alex-ID: agm005503136 · Space group: P-62m (#189)

Basic Information

Formula
ZrZn2
Alex-ID
agm005503136
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
168.68
ų
Cell a
6.4735
Å
Cell b
6.4735
Å
Cell c
4.6480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn2
Zr
3.00 · 33.3%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3315
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-32.9530
eV
Raw total energy
-32.9530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

ZrZn2

Computed at

2023-03-19 16:02:59.779644

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: agm005503136).

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 agm005503136
data_agm005503136
_cell_length_a     6.47347
_cell_length_b     6.47347
_cell_length_c     4.64804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       168.68412
_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 0.50000 1.00000
  Zr2 Zr 0.33333 0.66667 0.00000 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Zn1 Zn 0.00000 0.22167 0.00000 1.00000
  Zn2 Zn 0.00000 0.48159 0.50000 1.00000
  Zn3 Zn 0.22167 0.00000 0.00000 1.00000
  Zn4 Zn 0.77833 0.77833 0.00000 1.00000
  Zn5 Zn 0.48159 0.00000 0.50000 1.00000
  Zn6 Zn 0.51841 0.51841 0.50000 1.00000
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