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Zr3Zn8Cu3

Alexandria ALEX

Alex-ID: agm005689260 · Space group: Immm (#71)

Basic Information

Formula
Zr3Zn8Cu3
Alex-ID
agm005689260
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.82
ų
Cell a
4.2529
Å
Cell b
7.7001
Å
Cell c
7.7001
Å
α angle
68.27
°
β angle
73.97
°
γ angle
73.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Zn8Cu3
Zr
3.00 · 21.4%
Zn
8.00 · 57.1%
Cu
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-50.8699
eV
Raw total energy
-50.8699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Zr6Zn16Cu7 ZrZn3 ZrZnCu2

Computed at

2023-06-29 09:44:56.592548

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: agm005689260).

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 agm005689260
data_agm005689260
_cell_length_a     4.25288
_cell_length_b     7.70010
_cell_length_c     7.70010
_cell_angle_alpha  68.27270
_cell_angle_beta   73.96900
_cell_angle_gamma  73.96900
_cell_volume       220.82306
_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 0.78849 0.21151 0.21151 1.00000
  Zr3 Zr 0.21151 0.78849 0.78849 1.00000
  Zn1 Zn 0.63718 0.07533 0.65032 1.00000
  Zn2 Zn 0.36282 0.92467 0.34968 1.00000
  Zn3 Zn 0.63718 0.65032 0.07533 1.00000
  Zn4 Zn 0.36282 0.34968 0.92467 1.00000
  Zn5 Zn 0.85241 0.78723 0.50794 1.00000
  Zn6 Zn 0.14759 0.21277 0.49206 1.00000
  Zn7 Zn 0.85241 0.50794 0.78723 1.00000
  Zn8 Zn 0.14759 0.49206 0.21277 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 1.00000 0.84276 0.15724 1.00000
  Cu3 Cu 0.00000 0.15724 0.84276 1.00000
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