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Ga9Ni2Cl

Alexandria ALEX

Alex-ID: agm102010594 · Space group: P6/mmm (#191)

Basic Information

Formula
Ga9Ni2Cl
Alex-ID
agm102010594
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
210.25
ų
Cell a
7.9213
Å
Cell b
7.9213
Å
Cell c
3.8692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga9Ni2Cl
Ga
9.00 · 75.0%
Ni
2.00 · 16.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.2762
eV/atom
Corrected total energy
-43.3995
eV
Raw total energy
-43.3995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
1.8159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Ga5Ni Ga7Ni3 GaCl2

Computed at

2025-05-19 09:03:25

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: agm102010594).

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 agm102010594
data_agm102010594
_cell_length_a     7.92129
_cell_length_b     7.92129
_cell_length_c     3.86921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       210.25438
_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
  Ga1 Ga 0.60111 0.80055 0.50000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.19945 0.39889 0.50000 1.00000
  Ga5 Ga 0.39889 0.19945 0.50000 1.00000
  Ga6 Ga 0.80055 0.19945 0.50000 1.00000
  Ga7 Ga 0.80055 0.60111 0.50000 1.00000
  Ga8 Ga 0.50000 0.00000 0.00000 1.00000
  Ga9 Ga 0.19945 0.80055 0.50000 1.00000
  Ni1 Ni 0.33333 0.66667 0.00000 1.00000
  Ni2 Ni 0.66667 0.33333 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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