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ZrZn

Alexandria ALEX

Alex-ID: agm005432373 · Space group: C2/m (#12)

Basic Information

Formula
ZrZn
Alex-ID
agm005432373
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.07
ų
Cell a
5.4349
Å
Cell b
5.4349
Å
Cell c
7.6535
Å
α angle
69.15
°
β angle
69.15
°
γ angle
33.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn
Zr
3.00 · 50.0%
Zn
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-0.0894
eV/atom
Corrected total energy
-30.0157
eV
Raw total energy
-30.0157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
6.3928
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

ZrZn

Computed at

2023-03-22 03:31:58.762760

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: agm005432373).

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 agm005432373
data_agm005432373
_cell_length_a     5.43491
_cell_length_b     5.43491
_cell_length_c     7.65347
_cell_angle_alpha  69.15412
_cell_angle_beta   69.15412
_cell_angle_gamma  33.24455
_cell_volume       115.07118
_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 0.95532 0.95532 0.53261 1.00000
  Zr2 Zr 0.63895 0.63895 0.72324 1.00000
  Zr3 Zr 0.32324 0.32324 0.91082 1.00000
  Zn1 Zn 0.99155 0.99155 0.08326 1.00000
  Zn2 Zn 0.63923 0.63923 0.22095 1.00000
  Zn3 Zn 0.28505 0.28505 0.36247 1.00000
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