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Na5ZnGa4

Alexandria ALEX

Alex-ID: agm006126337 · Space group: C2/m (#12)

Basic Information

Formula
Na5ZnGa4
Alex-ID
agm006126337
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.78
ų
Cell a
4.2312
Å
Cell b
7.8235
Å
Cell c
9.9096
Å
α angle
121.50
°
β angle
102.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5ZnGa4
Na
5.00 · 50.0%
Zn
1.00 · 10.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.0357
eV/atom
Corrected total energy
-20.3473
eV
Raw total energy
-20.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_488_spg12

Decomposition

Na7Ga13 Na NaZn2

Computed at

2023-10-17 15:26:49

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: agm006126337).

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 agm006126337
data_agm006126337
_cell_length_a     4.23121
_cell_length_b     7.82353
_cell_length_c     9.90956
_cell_angle_alpha  121.50124
_cell_angle_beta   102.32701
_cell_angle_gamma  89.99999
_cell_volume       270.78319
_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 0.16180 0.31279 0.32360 1.00000
  Na2 Na 0.18463 0.78704 0.36925 1.00000
  Na3 Na 0.81537 0.21296 0.63075 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.83820 0.68721 0.67640 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.62829 0.97611 0.25658 1.00000
  Ga2 Ga 0.96994 0.15376 0.93989 1.00000
  Ga3 Ga 0.37171 0.02389 0.74342 1.00000
  Ga4 Ga 0.03006 0.84624 0.06011 1.00000
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