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Na(ZnGa3)3

Alexandria ALEX

Alex-ID: agm006019592 · Space group: C2/m (#12)

Basic Information

Formula
Na(ZnGa3)3
Alex-ID
agm006019592
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.59
ų
Cell a
5.1622
Å
Cell b
7.3462
Å
Cell c
7.3770
Å
α angle
82.78
°
β angle
69.52
°
γ angle
68.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(ZnGa3)3
Na
1.00 · 7.7%
Zn
3.00 · 23.1%
Ga
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-32.4599
eV
Raw total energy
-32.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
3.5393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Zn2Ga7 Zn NaGa4

Computed at

2023-08-10 04:34:07.509885

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: agm006019592).

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 agm006019592
data_agm006019592
_cell_length_a     5.16224
_cell_length_b     7.34623
_cell_length_c     7.37701
_cell_angle_alpha  82.78052
_cell_angle_beta   69.51960
_cell_angle_gamma  68.95048
_cell_volume       244.58734
_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 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.70433 0.79464 0.79040 1.00000
  Ga2 Ga 0.29567 0.20536 0.20960 1.00000
  Ga3 Ga 0.50528 0.20536 0.79040 1.00000
  Ga4 Ga 0.49472 0.79464 0.20960 1.00000
  Ga5 Ga 0.64226 0.35123 0.35863 1.00000
  Ga6 Ga 0.35774 0.64877 0.64137 1.00000
  Ga7 Ga 0.99912 0.64877 0.35863 1.00000
  Ga8 Ga 0.00088 0.35123 0.64137 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
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