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Zr5(GaAu)2

Alexandria ALEX

Alex-ID: agm009676764 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Zr5(GaAu)2
Alex-ID
agm009676764
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
374.54
ų
Cell a
8.1430
Å
Cell b
8.1430
Å
Cell c
7.1758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(GaAu)2
Zr
10.00 · 55.6%
Ga
4.00 · 22.2%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-119.2607
eV
Raw total energy
-119.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
21.9258
Total magnetisation
0.6863
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

Zr3Ga2 ZrAu

Computed at

2024-03-25 17:53:36.192741

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: agm009676764).

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 agm009676764
data_agm009676764
_cell_length_a     8.14298
_cell_length_b     8.14298
_cell_length_c     7.17584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.07929
_cell_volume       374.54300
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.81655 0.55379 0.17271 1.00000
  Zr4 Zr 0.44621 0.18345 0.82729 1.00000
  Zr5 Zr 0.94621 0.68345 0.67271 1.00000
  Zr6 Zr 0.31655 0.05379 0.32729 1.00000
  Zr7 Zr 0.18345 0.44621 0.82729 1.00000
  Zr8 Zr 0.55379 0.81655 0.17271 1.00000
  Zr9 Zr 0.05379 0.31655 0.32729 1.00000
  Zr10 Zr 0.68345 0.94621 0.67271 1.00000
  Ga1 Ga 0.87755 0.87755 0.37430 1.00000
  Ga2 Ga 0.12245 0.12245 0.62570 1.00000
  Ga3 Ga 0.62245 0.62245 0.87430 1.00000
  Ga4 Ga 0.37755 0.37755 0.12570 1.00000
  Au1 Au 0.21514 0.78486 0.00000 1.00000
  Au2 Au 0.71514 0.28486 0.50000 1.00000
  Au3 Au 0.78486 0.21514 0.00000 1.00000
  Au4 Au 0.28486 0.71514 0.50000 1.00000
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