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Ga8Ni3Ag2

Alexandria ALEX

Alex-ID: agm005641884 · Space group: Cmmm (#65)

Basic Information

Formula
Ga8Ni3Ag2
Alex-ID
agm005641884
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.41
ų
Cell a
3.9932
Å
Cell b
7.9577
Å
Cell c
7.8624
Å
α angle
120.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga8Ni3Ag2
Ga
8.00 · 61.5%
Ni
3.00 · 23.1%
Ag
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1017
eV/atom
Formation energy
-0.1587
eV/atom
Corrected total energy
-49.3523
eV
Raw total energy
-49.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.5332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_199_spg65

Decomposition

Ga7Ni3 Ga4Ag3 Ga3Ni2

Computed at

2023-06-16 03:08:13.608212

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: agm005641884).

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 agm005641884
data_agm005641884
_cell_length_a     3.99321
_cell_length_b     7.95770
_cell_length_c     7.86244
_cell_angle_alpha  120.43535
_cell_angle_beta   89.99953
_cell_angle_gamma  90.00001
_cell_volume       215.41493
_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 0.00000 0.60245 0.20457 1.00000
  Ga2 Ga 1.00000 0.39755 0.79543 1.00000
  Ga3 Ga 1.00000 0.11963 0.24007 1.00000
  Ga4 Ga 0.00000 0.88037 0.75993 1.00000
  Ga5 Ga 0.50000 0.63171 0.77779 1.00000
  Ga6 Ga 0.50000 0.14743 0.77979 1.00000
  Ga7 Ga 0.50000 0.85257 0.22021 1.00000
  Ga8 Ga 0.50000 0.36829 0.22221 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 1.00000 0.23665 0.00081 1.00000
  Ni3 Ni 0.00000 0.76335 0.99919 1.00000
  Ag1 Ag 0.49999 0.25274 0.50737 1.00000
  Ag2 Ag 0.50001 0.74726 0.49263 1.00000
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