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Na5Pt4

Alexandria ALEX

Alex-ID: agm005504135 · Space group: I4/mmm (#139)

Basic Information

Formula
Na5Pt4
Alex-ID
agm005504135
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.54
ų
Cell a
6.8891
Å
Cell b
6.8891
Å
Cell c
6.8891
Å
α angle
95.16
°
β angle
95.16
°
γ angle
145.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Pt4
Na
5.00 · 55.6%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2613
eV/atom
Formation energy
0.0245
eV/atom
Corrected total energy
-30.7267
eV
Raw total energy
-30.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

NaPt2 Na

Computed at

2023-03-19 13:59:23.134335

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: agm005504135).

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 agm005504135
data_agm005504135
_cell_length_a     6.88914
_cell_length_b     6.88914
_cell_length_c     6.88914
_cell_angle_alpha  95.16478
_cell_angle_beta   95.16478
_cell_angle_gamma  145.08072
_cell_volume       178.53629
_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 0.32183 0.32183 0.64365 1.00000
  Na3 Na 0.32183 0.67817 0.00000 1.00000
  Na4 Na 0.67817 0.32183 0.00000 1.00000
  Na5 Na 0.67817 0.67817 0.35635 1.00000
  Pt1 Pt 0.00000 0.35618 0.35618 1.00000
  Pt2 Pt 0.00000 0.64382 0.64382 1.00000
  Pt3 Pt 0.35618 0.00000 0.35618 1.00000
  Pt4 Pt 0.64382 0.00000 0.64382 1.00000
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