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HEAS Data Platform · Materials Science Database

Al8Ga2Ni3

Alexandria ALEX

Alex-ID: agm005642257 · Space group: Cmmm (#65)

Basic Information

Formula
Al8Ga2Ni3
Alex-ID
agm005642257
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
205.58
ų
Cell a
4.1186
Å
Cell b
8.1466
Å
Cell c
7.3629
Å
α angle
123.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8Ga2Ni3
Al
8.00 · 61.5%
Ga
2.00 · 15.4%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.2649
eV/atom
Corrected total energy
-56.8189
eV
Raw total energy
-56.8189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.0891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Al3Ni Al3Ni2 Ga

Computed at

2023-06-15 13:11:37.706079

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: agm005642257).

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 agm005642257
data_agm005642257
_cell_length_a     4.11858
_cell_length_b     8.14662
_cell_length_c     7.36288
_cell_angle_alpha  123.68021
_cell_angle_beta   89.99972
_cell_angle_gamma  90.00000
_cell_volume       205.57596
_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
  Al1 Al 0.00000 0.61159 0.22235 1.00000
  Al2 Al 1.00000 0.38841 0.77765 1.00000
  Al3 Al 1.00000 0.12026 0.24000 1.00000
  Al4 Al 0.00000 0.87974 0.76000 1.00000
  Al5 Al 0.50000 0.63103 0.77144 1.00000
  Al6 Al 0.50000 0.14088 0.77194 1.00000
  Al7 Al 0.50000 0.85912 0.22806 1.00000
  Al8 Al 0.50000 0.36897 0.22856 1.00000
  Ga1 Ga 0.49999 0.25347 0.50759 1.00000
  Ga2 Ga 0.50001 0.74653 0.49241 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.24565 0.99997 1.00000
  Ni3 Ni 1.00000 0.75435 0.00003 1.00000
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