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Na2Zn3Ga

Alexandria ALEX

Alex-ID: agm005683841 · Space group: R-3m (#166)

Basic Information

Formula
Na2Zn3Ga
Alex-ID
agm005683841
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.36
ų
Cell a
5.4381
Å
Cell b
5.4381
Å
Cell c
5.5235
Å
α angle
89.98
°
β angle
120.67
°
γ angle
118.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zn3Ga
Na
2.00 · 33.3%
Zn
3.00 · 50.0%
Ga
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.0501
eV/atom
Corrected total energy
-9.8024
eV
Raw total energy
-9.8024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Na7Ga13 NaZn11 NaZn2

Computed at

2023-08-22 20:54:59.273340

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: agm005683841).

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 agm005683841
data_agm005683841
_cell_length_a     5.43808
_cell_length_b     5.43808
_cell_length_c     5.52349
_cell_angle_alpha  89.98148
_cell_angle_beta   120.66747
_cell_angle_gamma  118.83329
_cell_volume       116.35655
_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 0.74822 0.37489 0.12312 1.00000
  Na2 Na 0.25178 0.62511 0.87688 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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