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Zr6Ga3Ir

Alexandria ALEX

Alex-ID: agm003580313 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Zr6Ga3Ir
Alex-ID
agm003580313
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
422.96
ų
Cell a
5.4408
Å
Cell b
7.8307
Å
Cell c
9.9288
Å
α angle
90.00
°
β angle
88.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Ga3Ir
Zr
12.00 · 60.0%
Ga
6.00 · 30.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.3750
eV/atom
Corrected total energy
-145.9766
eV
Raw total energy
-145.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
18.1715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

Zr3Ga2 Zr5Ir3 ZrGa

Computed at

2022-03-29 06:16:29.399284

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: agm003580313).

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 agm003580313
data_agm003580313
_cell_length_a     5.44085
_cell_length_b     7.83073
_cell_length_c     9.92880
_cell_angle_alpha  90.00000
_cell_angle_beta   88.99129
_cell_angle_gamma  90.00000
_cell_volume       422.95908
_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 0.59009 0.16855 0.93026 1.00000
  Zr2 Zr 0.59158 0.17707 0.57037 1.00000
  Zr3 Zr 0.64496 0.46014 0.25345 1.00000
  Zr4 Zr 0.35504 0.53986 0.74655 1.00000
  Zr5 Zr 0.40842 0.82293 0.42963 1.00000
  Zr6 Zr 0.40991 0.83145 0.06974 1.00000
  Zr7 Zr 0.09009 0.33145 0.43026 1.00000
  Zr8 Zr 0.09158 0.32293 0.07037 1.00000
  Zr9 Zr 0.14496 0.03986 0.75345 1.00000
  Zr10 Zr 0.85504 0.96014 0.24655 1.00000
  Zr11 Zr 0.90842 0.67707 0.92963 1.00000
  Zr12 Zr 0.90991 0.66855 0.56974 1.00000
  Ga1 Ga 0.61006 0.87614 0.74428 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.38994 0.12386 0.25572 1.00000
  Ga4 Ga 0.11006 0.62386 0.24428 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.88994 0.37614 0.75572 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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