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Zr(Ga2Cu)4

Alexandria ALEX

Alex-ID: agm097345240 · Space group: P1 (#1)

Basic Information

Formula
Zr(Ga2Cu)4
Alex-ID
agm097345240
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.20
ų
Cell a
4.3599
Å
Cell b
7.6724
Å
Cell c
7.0722
Å
α angle
110.09
°
β angle
97.22
°
γ angle
85.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Ga2Cu)4
Zr
1.00 · 7.7%
Ga
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-0.0636
eV/atom
Corrected total energy
-50.2492
eV
Raw total energy
-50.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1318
eV
DOS at Fermi level
4.4213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

ZrGa3 Ga2Cu Zr(GaCu)6

Computed at

2025-06-13 19:47:26

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: agm097345240).

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 agm097345240
data_agm097345240
_cell_length_a     4.35991
_cell_length_b     7.67243
_cell_length_c     7.07224
_cell_angle_alpha  110.09316
_cell_angle_beta   97.21933
_cell_angle_gamma  85.18270
_cell_volume       220.20234
_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 0.41480 0.06893 0.05695 1.00000
  Ga1 Ga 0.97642 0.87734 0.16283 1.00000
  Ga2 Ga 0.37845 0.44983 0.33012 1.00000
  Ga3 Ga 0.30584 0.17926 0.61958 1.00000
  Ga4 Ga 0.35437 0.80665 0.60592 1.00000
  Ga5 Ga 0.89685 0.25758 0.35373 1.00000
  Ga6 Ga 0.49947 0.73157 0.22010 1.00000
  Ga7 Ga 0.68028 0.58008 0.82623 1.00000
  Ga8 Ga 0.85481 0.23599 0.90382 1.00000
  Cu1 Cu 0.88877 0.87090 0.80142 1.00000
  Cu2 Cu 0.33151 0.42253 0.96247 1.00000
  Cu3 Cu 0.13352 0.52893 0.64708 1.00000
  Cu4 Cu 0.78492 0.99042 0.50977 1.00000
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