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Zn3GaIr2

Alexandria ALEX

Alex-ID: agm005668943 · Space group: C2/c (#15)

Basic Information

Formula
Zn3GaIr2
Alex-ID
agm005668943
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
201.72
ų
Cell a
5.4749
Å
Cell b
5.4749
Å
Cell c
10.7938
Å
α angle
107.56
°
β angle
107.56
°
γ angle
124.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3GaIr2
Zn
6.00 · 50.0%
Ga
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.2226
eV/atom
Corrected total energy
-51.8431
eV
Raw total energy
-51.8431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.1671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_211_spg22

Decomposition

Zn2Ir ZnGa2Ir3 Zn41Ir8

Computed at

2023-08-25 11:15:37.859945

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: agm005668943).

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 agm005668943
data_agm005668943
_cell_length_a     5.47485
_cell_length_b     5.47488
_cell_length_c     10.79376
_cell_angle_alpha  107.55571
_cell_angle_beta   107.55510
_cell_angle_gamma  124.78604
_cell_volume       201.72168
_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
  Zn1 Zn 0.19251 0.44440 0.45704 1.00000
  Zn2 Zn 0.55561 0.80749 0.04296 1.00000
  Zn3 Zn 0.80749 0.55560 0.54296 1.00000
  Zn4 Zn 0.44439 0.19251 0.95704 1.00000
  Zn5 Zn 0.53216 0.46784 0.25000 1.00000
  Zn6 Zn 0.46784 0.53216 0.75000 1.00000
  Ga1 Ga 0.22993 0.77007 0.25000 1.00000
  Ga2 Ga 0.77007 0.22993 0.75000 1.00000
  Ir1 Ir 0.98719 0.23213 0.99223 1.00000
  Ir2 Ir 0.76787 0.01281 0.50777 1.00000
  Ir3 Ir 0.01281 0.76787 0.00777 1.00000
  Ir4 Ir 0.23213 0.98719 0.49223 1.00000
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