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NaGa8

Alexandria ALEX

Alex-ID: agm003300528 · Space group: I4/mmm (#139)

Basic Information

Formula
NaGa8
Alex-ID
agm003300528
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.98
ų
Cell a
4.6428
Å
Cell b
6.5797
Å
Cell c
6.5797
Å
α angle
82.85
°
β angle
69.34
°
γ angle
69.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGa8
Na
1.00 · 11.1%
Ga
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-0.0056
eV/atom
Corrected total energy
-25.6043
eV
Raw total energy
-25.6043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

NaGa4 Ga

Computed at

2022-01-17 20:50:02.489897

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: agm003300528).

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 agm003300528
data_agm003300528
_cell_length_a     4.64277
_cell_length_b     6.57966
_cell_length_c     6.57966
_cell_angle_alpha  82.84948
_cell_angle_beta   69.34058
_cell_angle_gamma  69.34058
_cell_volume       175.97529
_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
  Ga1 Ga 0.32572 1.00000 0.34856 1.00000
  Ga2 Ga 0.67428 0.00000 0.65144 1.00000
  Ga3 Ga 0.65789 0.34211 0.34211 1.00000
  Ga4 Ga 0.32572 0.34856 1.00000 1.00000
  Ga5 Ga 0.00000 0.34211 0.65789 1.00000
  Ga6 Ga 0.67428 0.65144 0.00000 1.00000
  Ga7 Ga 0.34211 0.65789 0.65789 1.00000
  Ga8 Ga 1.00000 0.65789 0.34211 1.00000
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