Navigation

HEAS Data Platform · Materials Science Database

Na2Pt

Alexandria ALEX

Alex-ID: agm002224697 · Space group: I4/mcm (#140)

Basic Information

Formula
Na2Pt
Alex-ID
agm002224697
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
140.87
ų
Cell a
5.3706
Å
Cell b
5.7847
Å
Cell c
5.7847
Å
α angle
77.57
°
β angle
62.29
°
γ angle
62.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pt
Na
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.1708
eV/atom
Corrected total energy
-18.4768
eV
Raw total energy
-18.4768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
1.3549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

NaPt2 Na

Computed at

2018-06-09 05:46:26

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: agm002224697).

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 agm002224697
data_agm002224697
_cell_length_a     5.37060
_cell_length_b     5.78468
_cell_length_c     5.78468
_cell_angle_alpha  77.56792
_cell_angle_beta   62.29376
_cell_angle_gamma  62.29376
_cell_volume       140.86553
_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 0.82421 0.85177 0.49989 1.00000
  Na2 Na 0.67579 0.50011 0.14823 1.00000
  Na3 Na 0.17579 0.14823 0.50011 1.00000
  Na4 Na 0.32421 0.49989 0.85177 1.00000
  Pt1 Pt 0.25000 0.99992 0.00008 1.00000
  Pt2 Pt 0.75000 0.00008 0.99992 1.00000
Get direct link