Navigation

HEAS Data Platform · Materials Science Database

Na4SnPt

Alexandria ALEX

Alex-ID: agm005847713 · Space group: Fmmm (#69)

Basic Information

Formula
Na4SnPt
Alex-ID
agm005847713
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
302.76
ų
Cell a
5.3457
Å
Cell b
5.5834
Å
Cell c
11.8479
Å
α angle
83.91
°
β angle
77.19
°
γ angle
61.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4SnPt
Na
8.00 · 66.7%
Sn
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-33.0412
eV
Raw total energy
-33.0412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
3.2633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_276_spg12

Decomposition

Na3(SnPt)2 Na

Computed at

2023-07-30 17:00:42.072721

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: agm005847713).

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 agm005847713
data_agm005847713
_cell_length_a     5.34573
_cell_length_b     5.58344
_cell_length_c     11.84791
_cell_angle_alpha  83.90916
_cell_angle_beta   77.19422
_cell_angle_gamma  61.39863
_cell_volume       302.75566
_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 0.20886 1.00000 0.58247 1.00000
  Na2 Na 0.66300 0.67400 1.00000 1.00000
  Na3 Na 0.47501 0.33437 0.71889 1.00000
  Na4 Na 0.52499 0.66563 0.28111 1.00000
  Na5 Na 0.19062 0.33437 0.28111 1.00000
  Na6 Na 0.80938 0.66563 0.71889 1.00000
  Na7 Na 0.79114 0.00000 0.41753 1.00000
  Na8 Na 0.33700 0.32600 0.00000 1.00000
  Sn1 Sn 0.06385 0.00000 0.87209 1.00000
  Sn2 Sn 0.93615 1.00000 0.12791 1.00000
  Pt1 Pt 0.74930 0.50139 0.50000 1.00000
  Pt2 Pt 0.25070 0.49861 0.50000 1.00000
Get direct link