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ZrZn3Cu2

Alexandria ALEX

Alex-ID: agm017520157 · Space group: C2/m (#12)

Basic Information

Formula
ZrZn3Cu2
Alex-ID
agm017520157
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.90
ų
Cell a
7.6727
Å
Cell b
7.6727
Å
Cell c
6.4071
Å
α angle
72.01
°
β angle
107.99
°
γ angle
149.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrZn3Cu2
Zr
2.00 · 16.7%
Zn
6.00 · 50.0%
Cu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-42.7744
eV
Raw total energy
-42.7744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
6.1698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

Zr(Zn2Cu)4 Zr6Zn16Cu7 Cu

Computed at

2025-04-13 18:46:34

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: agm017520157).

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 agm017520157
data_agm017520157
_cell_length_a     7.67268
_cell_length_b     7.67268
_cell_length_c     6.40713
_cell_angle_alpha  72.01399
_cell_angle_beta   107.98601
_cell_angle_gamma  149.21087
_cell_volume       182.90442
_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 0.11384 0.88616 0.67671 1.00000
  Zr2 Zr 0.88616 0.11384 0.32329 1.00000
  Zn1 Zn 0.69692 0.30308 0.42710 1.00000
  Zn2 Zn 0.07150 0.92850 0.18567 1.00000
  Zn3 Zn 0.37294 0.62706 0.99610 1.00000
  Zn4 Zn 0.62706 0.37294 0.00390 1.00000
  Zn5 Zn 0.92850 0.07150 0.81433 1.00000
  Zn6 Zn 0.30308 0.69692 0.57290 1.00000
  Cu1 Cu 0.51979 0.48021 0.33135 1.00000
  Cu2 Cu 0.48021 0.51979 0.66865 1.00000
  Cu3 Cu 0.23802 0.76198 0.15321 1.00000
  Cu4 Cu 0.76198 0.23802 0.84679 1.00000
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