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Na5ZnIn6

Alexandria ALEX

Alex-ID: agm006136173 · Space group: C2/m (#12)

Basic Information

Formula
Na5ZnIn6
Alex-ID
agm006136173
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.13
ų
Cell a
10.8483
Å
Cell b
5.8650
Å
Cell c
5.8779
Å
α angle
60.08
°
β angle
84.52
°
γ angle
78.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5ZnIn6
Na
5.00 · 41.7%
Zn
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.0204
eV/atom
Corrected total energy
-24.7360
eV
Raw total energy
-24.7360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

NaIn2 NaZn11 NaIn

Computed at

2023-09-01 15:42:32.498720

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: agm006136173).

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 agm006136173
data_agm006136173
_cell_length_a     10.84826
_cell_length_b     5.86502
_cell_length_c     5.87789
_cell_angle_alpha  60.07677
_cell_angle_beta   84.52177
_cell_angle_gamma  78.95844
_cell_volume       318.12828
_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 0.16782 0.66437 1.00000
  Na2 Na 1.00000 0.66635 0.66731 1.00000
  Na3 Na 0.00000 0.33365 0.33269 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.50000 0.83218 0.33563 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.75696 0.75497 0.99999 1.00000
  In2 In 0.75796 0.08047 0.32418 1.00000
  In3 In 0.24203 0.59537 0.32417 1.00000
  In4 In 0.24204 0.91953 0.67582 1.00000
  In5 In 0.75797 0.40463 0.67583 1.00000
  In6 In 0.24304 0.24503 0.00001 1.00000
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