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ZrZn

Alexandria ALEX

Alex-ID: agm005495668 · Space group: C2/m (#12)

Basic Information

Formula
ZrZn
Alex-ID
agm005495668
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.87
ų
Cell a
9.3263
Å
Cell b
9.3263
Å
Cell c
5.0516
Å
α angle
81.02
°
β angle
81.02
°
γ angle
20.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn
Zr
4.00 · 50.0%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.0985
eV/atom
Corrected total energy
-40.0936
eV
Raw total energy
-40.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
6.3231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_104_spg12

Decomposition

ZrZn

Computed at

2023-03-19 05:37:36.915147

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: agm005495668).

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 agm005495668
data_agm005495668
_cell_length_a     9.32634
_cell_length_b     9.32634
_cell_length_c     5.05158
_cell_angle_alpha  81.01780
_cell_angle_beta   81.01780
_cell_angle_gamma  20.63336
_cell_volume       152.87296
_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 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.35617 0.35617 0.08331 1.00000
  Zr3 Zr 0.00000 0.00000 0.00000 1.00000
  Zr4 Zr 0.64383 0.64383 0.91669 1.00000
  Zn1 Zn 0.26403 0.26403 0.68319 1.00000
  Zn2 Zn 0.87359 0.87359 0.56614 1.00000
  Zn3 Zn 0.12641 0.12641 0.43386 1.00000
  Zn4 Zn 0.73597 0.73597 0.31681 1.00000
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