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Na2(Zn3Pt2)3

Alexandria ALEX

Alex-ID: agm005653901 · Space group: P6/mmm (#191)

Basic Information

Formula
Na2(Zn3Pt2)3
Alex-ID
agm005653901
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
388.12
ų
Cell a
7.2230
Å
Cell b
7.2230
Å
Cell c
8.5901
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(Zn3Pt2)3
Na
2.00 · 11.8%
Zn
9.00 · 52.9%
Pt
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1252
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-56.2905
eV
Raw total energy
-56.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0999
eV
DOS at Fermi level
4.0698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_10_spg191

Decomposition

Zn12Pt7 Na(ZnPt)2 Na6Zn16Pt7

Computed at

2023-06-18 20:03:57.603164

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: agm005653901).

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 agm005653901
data_agm005653901
_cell_length_a     7.22296
_cell_length_b     7.22296
_cell_length_c     8.59013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       388.11515
_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 0.73806 1.00000
  Na2 Na 0.00000 0.00000 0.26194 1.00000
  Zn1 Zn 0.50000 0.00000 0.83352 1.00000
  Zn2 Zn 0.00000 0.50000 0.83352 1.00000
  Zn3 Zn 0.50000 0.50000 0.83352 1.00000
  Zn4 Zn 0.50000 0.00000 0.16648 1.00000
  Zn5 Zn 0.00000 0.50000 0.16648 1.00000
  Zn6 Zn 0.50000 0.50000 0.16648 1.00000
  Zn7 Zn 0.50000 0.00000 0.50000 1.00000
  Zn8 Zn 0.00000 0.50000 0.50000 1.00000
  Zn9 Zn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
  Pt3 Pt 0.33333 0.66667 0.66728 1.00000
  Pt4 Pt 0.66667 0.33333 0.66728 1.00000
  Pt5 Pt 0.66667 0.33333 0.33272 1.00000
  Pt6 Pt 0.33333 0.66667 0.33272 1.00000
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