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Na3Ga7Ni2

Alexandria ALEX

Alex-ID: agm024811208 · Space group: R-3m (#166)

Basic Information

Formula
Na3Ga7Ni2
Alex-ID
agm024811208
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.67
ų
Cell a
8.9827
Å
Cell b
8.9827
Å
Cell c
8.9827
Å
α angle
35.88
°
β angle
35.88
°
γ angle
35.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ga7Ni2
Na
3.00 · 25.0%
Ga
7.00 · 58.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-0.1260
eV/atom
Corrected total energy
-38.2420
eV
Raw total energy
-38.2420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0943
eV
DOS at Fermi level
6.8471
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Na7Ga13 Ga3Ni2 Na

Computed at

2025-05-17 03:30:42

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: agm024811208).

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 agm024811208
data_agm024811208
_cell_length_a     8.98273
_cell_length_b     8.98273
_cell_length_c     8.98273
_cell_angle_alpha  35.88255
_cell_angle_beta   35.88255
_cell_angle_gamma  35.88255
_cell_volume       222.67038
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.14569 0.14569 0.14569 1.00000
  Na3 Na 0.85431 0.85431 0.85431 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07046 0.57635 0.57635 1.00000
  Ga3 Ga 0.57635 0.57635 0.07046 1.00000
  Ga4 Ga 0.57635 0.07046 0.57635 1.00000
  Ga5 Ga 0.92954 0.42365 0.42365 1.00000
  Ga6 Ga 0.42365 0.92954 0.42365 1.00000
  Ga7 Ga 0.42365 0.42365 0.92954 1.00000
  Ni1 Ni 0.33475 0.33475 0.33475 1.00000
  Ni2 Ni 0.66525 0.66525 0.66525 1.00000
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