Navigation

HEAS Data Platform · Materials Science Database

Na3As2Pt7

Alexandria ALEX

Alex-ID: agm101728489 · Space group: R-3m (#166)

Basic Information

Formula
Na3As2Pt7
Alex-ID
agm101728489
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.04
ų
Cell a
8.8302
Å
Cell b
8.8302
Å
Cell c
8.8302
Å
α angle
36.96
°
β angle
36.96
°
γ angle
36.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3As2Pt7
Na
3.00 · 25.0%
As
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.2955
eV/atom
Corrected total energy
-59.4188
eV
Raw total energy
-59.4188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

As2Pt NaPt2

Computed at

2025-05-17 02:54:07

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: agm101728489).

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 agm101728489
data_agm101728489
_cell_length_a     8.83020
_cell_length_b     8.83020
_cell_length_c     8.83020
_cell_angle_alpha  36.96311
_cell_angle_beta   36.96311
_cell_angle_gamma  36.96311
_cell_volume       223.03930
_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 0.00000 1.00000
  Na2 Na 0.85794 0.85794 0.85794 1.00000
  Na3 Na 0.14206 0.14206 0.14206 1.00000
  As1 As 0.66723 0.66723 0.66723 1.00000
  As2 As 0.33277 0.33277 0.33277 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.42216 0.42216 0.92278 1.00000
  Pt3 Pt 0.92278 0.42216 0.42216 1.00000
  Pt4 Pt 0.42216 0.92278 0.42216 1.00000
  Pt5 Pt 0.57784 0.57784 0.07722 1.00000
  Pt6 Pt 0.57784 0.07722 0.57784 1.00000
  Pt7 Pt 0.07722 0.57784 0.57784 1.00000
Get direct link