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In(Ga2Ni)4

Alexandria ALEX

Alex-ID: agm097638693 · Space group: P1 (#1)

Basic Information

Formula
In(Ga2Ni)4
Alex-ID
agm097638693
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
205.56
ų
Cell a
4.4153
Å
Cell b
7.0535
Å
Cell c
7.3880
Å
α angle
65.14
°
β angle
86.59
°
γ angle
97.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Ga2Ni)4
In
1.00 · 7.7%
Ga
8.00 · 61.5%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-0.1489
eV/atom
Corrected total energy
-52.0751
eV
Raw total energy
-52.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_240_spg12

Decomposition

Ga7Ni3 Ga3Ni2 In

Computed at

2025-06-17 06:39:48

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: agm097638693).

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 agm097638693
data_agm097638693
_cell_length_a     4.41530
_cell_length_b     7.05345
_cell_length_c     7.38802
_cell_angle_alpha  65.13879
_cell_angle_beta   86.58912
_cell_angle_gamma  97.10741
_cell_volume       205.56417
_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
  In1 In 0.31784 0.85487 0.01666 1.00000
  Ga1 Ga 0.31100 0.10512 0.23582 1.00000
  Ga2 Ga 0.68488 0.54985 0.08556 1.00000
  Ga3 Ga 0.30119 0.77355 0.64383 1.00000
  Ga4 Ga 0.51657 0.26721 0.54031 1.00000
  Ga5 Ga 0.83681 0.70970 0.41147 1.00000
  Ga6 Ga 0.07069 0.40189 0.33386 1.00000
  Ga7 Ga 0.63260 0.35954 0.84783 1.00000
  Ga8 Ga 0.91637 0.02263 0.74222 1.00000
  Ni1 Ni 0.84651 0.03764 0.07499 1.00000
  Ni2 Ni 0.18094 0.46246 0.98342 1.00000
  Ni3 Ni 0.13377 0.42187 0.65380 1.00000
  Ni4 Ni 0.75083 0.03369 0.43024 1.00000
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