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Zr2GaCu3

Alexandria ALEX

Alex-ID: agm005682797 · Space group: Imm2 (#44)

Basic Information

Formula
Zr2GaCu3
Alex-ID
agm005682797
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
101.76
ų
Cell a
3.2539
Å
Cell b
4.0841
Å
Cell c
8.0898
Å
α angle
104.62
°
β angle
101.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2GaCu3
Zr
2.00 · 33.3%
Ga
1.00 · 16.7%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.0992
eV/atom
Corrected total energy
-33.2006
eV
Raw total energy
-33.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.6000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

Zr3Cu8 ZrGa Zr14Cu51

Computed at

2023-08-17 14:25:55.213845

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: agm005682797).

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 agm005682797
data_agm005682797
_cell_length_a     3.25394
_cell_length_b     4.08413
_cell_length_c     8.08977
_cell_angle_alpha  104.62110
_cell_angle_beta   101.60215
_cell_angle_gamma  89.99999
_cell_volume       101.75574
_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 0.12555 0.12555 0.25110 1.00000
  Zr2 Zr 0.87379 0.37379 0.74759 1.00000
  Ga1 Ga 0.46169 0.96169 0.92339 1.00000
  Cu1 Cu 0.69571 0.69571 0.39142 1.00000
  Cu2 Cu 0.54038 0.54038 0.08076 1.00000
  Cu3 Cu 0.30288 0.80288 0.60575 1.00000
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