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Na8ZnPt4

Alexandria ALEX

Alex-ID: agm097429013 · Space group: Amm2 (#38)

Basic Information

Formula
Na8ZnPt4
Alex-ID
agm097429013
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
290.29
ų
Cell a
8.5921
Å
Cell b
8.5921
Å
Cell c
4.4915
Å
α angle
89.80
°
β angle
90.20
°
γ angle
118.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8ZnPt4
Na
8.00 · 61.5%
Zn
1.00 · 7.7%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-36.5773
eV
Raw total energy
-36.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2254
eV
DOS at Fermi level
3.0938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

Na2ZnPt3 Na NaPt2

Computed at

2025-06-16 23:47:59

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: agm097429013).

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 agm097429013
data_agm097429013
_cell_length_a     8.59207
_cell_length_b     8.59207
_cell_length_c     4.49148
_cell_angle_alpha  89.80186
_cell_angle_beta   90.19814
_cell_angle_gamma  118.89610
_cell_volume       290.29313
_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 0.63096 0.90383 0.23020 1.00000
  Na2 Na 0.09617 0.36904 0.23020 1.00000
  Na3 Na 0.67911 0.32089 0.23384 1.00000
  Na4 Na 0.21824 0.78176 0.22832 1.00000
  Na5 Na 0.87470 0.12530 0.72907 1.00000
  Na6 Na 0.35893 0.64107 0.73135 1.00000
  Na7 Na 0.73980 0.66714 0.73654 1.00000
  Na8 Na 0.33286 0.26020 0.73654 1.00000
  Zn1 Zn 0.10849 0.89151 0.72661 1.00000
  Pt1 Pt 0.01938 0.98062 0.22584 1.00000
  Pt2 Pt 0.47896 0.52104 0.23418 1.00000
  Pt3 Pt 0.99124 0.53848 0.72844 1.00000
  Pt4 Pt 0.46152 0.00876 0.72844 1.00000
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