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NaZn7Ga12

Alexandria ALEX

Alex-ID: agm003701428 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
NaZn7Ga12
Alex-ID
agm003701428
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
441.44
ų
Cell a
8.3080
Å
Cell b
8.3080
Å
Cell c
8.3080
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZn7Ga12
Na
1.00 · 5.0%
Zn
7.00 · 35.0%
Ga
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-44.5471
eV
Raw total energy
-44.5471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_29_spg204

Decomposition

Zn2Ga7 Zn NaGa4

Computed at

2022-04-13 19:18:24.158100

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: agm003701428).

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 agm003701428
data_agm003701428
_cell_length_a     8.30801
_cell_length_b     8.30801
_cell_length_c     8.30801
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       441.43800
_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
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.00000 0.00000 0.50000 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Zn6 Zn 0.50000 0.50000 0.50000 1.00000
  Zn7 Zn 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.35679 0.25732 0.61411 1.00000
  Ga2 Ga 0.35679 0.74268 0.09947 1.00000
  Ga3 Ga 0.64321 0.74268 0.38589 1.00000
  Ga4 Ga 0.64321 0.25732 0.90053 1.00000
  Ga5 Ga 0.61411 0.35679 0.25732 1.00000
  Ga6 Ga 0.90053 0.64321 0.25732 1.00000
  Ga7 Ga 0.38589 0.64321 0.74268 1.00000
  Ga8 Ga 0.09947 0.35679 0.74268 1.00000
  Ga9 Ga 0.74268 0.09947 0.35679 1.00000
  Ga10 Ga 0.25732 0.90053 0.64321 1.00000
  Ga11 Ga 0.25732 0.61411 0.35679 1.00000
  Ga12 Ga 0.74268 0.38589 0.64321 1.00000
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