Zr(Zn2Cu)3

Alexandria ALEX

Alex-ID: agm005999901 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Zr(Zn2Cu)3

Alex-ID

agm005999901

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

298.01

Å³

Cell a

6.3922

Cell b

6.5343

Cell c

7.5955

α angle

110.06

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr(Zn2Cu)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.0672

eV/atom

Formation energy

-0.0867

eV/atom

Corrected total energy

-59.1279

Raw total energy

-59.1279

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.0277

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_1068_spg14

Decomposition

Zr(Zn2Cu)4 Zr6Zn16Cu7 Cu

Computed at

2023-09-14 20:32:06

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: agm005999901).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005999901
data_agm005999901
_cell_length_a     6.39219
_cell_length_b     6.53430
_cell_length_c     7.59550
_cell_angle_alpha  110.05867
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.00880
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.18477 0.87586 0.62445 1.00000
  Zn2 Zn 0.02223 0.53060 0.67161 1.00000
  Zn3 Zn 0.30605 0.28787 0.76064 1.00000
  Zn4 Zn 0.69395 0.71213 0.23936 1.00000
  Zn5 Zn 0.97777 0.46940 0.32839 1.00000
  Zn6 Zn 0.81523 0.12414 0.37555 1.00000
  Zn7 Zn 0.31523 0.37586 0.12445 1.00000
  Zn8 Zn 0.47777 0.03060 0.17161 1.00000
  Zn9 Zn 0.19395 0.78787 0.26064 1.00000
  Zn10 Zn 0.80605 0.21213 0.73936 1.00000
  Zn11 Zn 0.52223 0.96940 0.82839 1.00000
  Zn12 Zn 0.68477 0.62414 0.87555 1.00000
  Cu1 Cu 0.80824 0.80869 0.58920 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.19176 0.19131 0.41080 1.00000
  Cu4 Cu 0.69176 0.30869 0.08920 1.00000
  Cu5 Cu 0.00000 0.50000 0.00000 1.00000
  Cu6 Cu 0.30824 0.69131 0.91080 1.00000

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