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Na3Zn3Ga8

Alexandria ALEX

Alex-ID: agm003376428 · Space group: Immm (#71)

Basic Information

Formula
Na3Zn3Ga8
Alex-ID
agm003376428
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.82
ų
Cell a
4.4474
Å
Cell b
8.2025
Å
Cell c
8.2025
Å
α angle
71.77
°
β angle
74.27
°
γ angle
74.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Zn3Ga8
Na
3.00 · 21.4%
Zn
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.1021
eV/atom
Corrected total energy
-33.4551
eV
Raw total energy
-33.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Na7Ga13 NaZn11 NaGa4

Computed at

2022-02-09 00:13:26.233541

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: agm003376428).

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 agm003376428
data_agm003376428
_cell_length_a     4.44744
_cell_length_b     8.20249
_cell_length_c     8.20249
_cell_angle_alpha  71.76581
_cell_angle_beta   74.27008
_cell_angle_gamma  74.27008
_cell_volume       267.82051
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.78883 0.21117 0.21117 1.00000
  Na3 Na 0.21117 0.78883 0.78883 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.83842 0.16158 1.00000
  Zn3 Zn 0.00000 0.16158 0.83842 1.00000
  Ga1 Ga 0.64043 0.07397 0.64517 1.00000
  Ga2 Ga 0.35957 0.92603 0.35483 1.00000
  Ga3 Ga 0.64043 0.64517 0.07397 1.00000
  Ga4 Ga 0.35957 0.35483 0.92603 1.00000
  Ga5 Ga 0.84898 0.78829 0.51374 1.00000
  Ga6 Ga 0.15102 0.21171 0.48626 1.00000
  Ga7 Ga 0.84898 0.51374 0.78829 1.00000
  Ga8 Ga 0.15102 0.48626 0.21171 1.00000
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