Navigation

HEAS Data Platform · Materials Science Database

ZrZn3Cu2

Alexandria ALEX

Alex-ID: agm005778955 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrZn3Cu2
Alex-ID
agm005778955
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
275.72
ų
Cell a
4.1105
Å
Cell b
8.8008
Å
Cell c
8.8008
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn3Cu2
Zr
3.00 · 16.7%
Zn
9.00 · 50.0%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.0991
eV/atom
Corrected total energy
-63.8921
eV
Raw total energy
-63.8921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.2325
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB2C3_54_spg191

Decomposition

Zr(Zn2Cu)4 Zr6Zn16Cu7 Cu

Computed at

2023-08-17 13:53:40.947444

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: agm005778955).

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 agm005778955
data_agm005778955
_cell_length_a     4.11045
_cell_length_b     8.80082
_cell_length_c     8.80082
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.71918
_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 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.66667 0.33333 1.00000
  Zr3 Zr 0.00000 0.33333 0.66667 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.70289 0.70289 1.00000
  Zn5 Zn 0.00000 0.00000 0.29711 1.00000
  Zn6 Zn 0.00000 0.29711 0.00000 1.00000
  Zn7 Zn 0.00000 0.29711 0.29711 1.00000
  Zn8 Zn 0.00000 1.00000 0.70289 1.00000
  Zn9 Zn 0.00000 0.70289 1.00000 1.00000
  Cu1 Cu 0.50000 0.81449 0.18551 1.00000
  Cu2 Cu 0.50000 0.37102 0.18551 1.00000
  Cu3 Cu 0.50000 0.81449 0.62898 1.00000
  Cu4 Cu 0.50000 0.18551 0.81449 1.00000
  Cu5 Cu 0.50000 0.62898 0.81449 1.00000
  Cu6 Cu 0.50000 0.18551 0.37102 1.00000
Get direct link