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Na2PtI5

Alexandria ALEX

Alex-ID: agm006012671 · Space group: C2/c (#15)

Basic Information

Formula
Na2PtI5
Alex-ID
agm006012671
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
587.66
ų
Cell a
7.4518
Å
Cell b
11.4453
Å
Cell c
8.4487
Å
α angle
67.78
°
β angle
63.83
°
γ angle
71.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PtI5
Na
4.00 · 25.0%
Pt
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.6242
eV/atom
Corrected total energy
-42.9409
eV
Raw total energy
-42.9409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1039_spg15

Decomposition

Pt3I8 PtI4 NaI

Computed at

2023-08-29 03:06:19

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: agm006012671).

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 agm006012671
data_agm006012671
_cell_length_a     7.45177
_cell_length_b     11.44534
_cell_length_c     8.44868
_cell_angle_alpha  67.77929
_cell_angle_beta   63.83217
_cell_angle_gamma  71.00186
_cell_volume       587.65654
_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 0.56898 0.54866 0.31555 1.00000
  Na2 Na 0.33210 0.01857 0.31446 1.00000
  Na3 Na 0.56681 0.04866 0.81555 1.00000
  Na4 Na 0.33486 0.51857 0.81446 1.00000
  Pt1 Pt 0.95089 0.78352 0.31432 1.00000
  Pt2 Pt 0.95127 0.28352 0.81432 1.00000
  I1 I 0.74606 0.30442 0.60834 1.00000
  I2 I 0.95685 0.66833 0.08761 1.00000
  I3 I 0.15642 0.26257 0.02033 1.00000
  I4 I 0.34118 0.80442 0.10834 1.00000
  I5 I 0.28721 0.16833 0.58761 1.00000
  I6 I 0.56068 0.76257 0.52033 1.00000
  I7 I 0.61541 0.39878 0.04109 1.00000
  I8 I 0.94472 0.89878 0.54109 1.00000
  I9 I 0.82312 0.03355 0.06436 1.00000
  I10 I 0.07897 0.53355 0.56436 1.00000
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