Pt(I3N2)2

Alexandria ALEX

Alex-ID: agm005250029 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula

Pt(I3N2)2

Alex-ID

agm005250029

Elements

Sites

Space group

P4_2/mnm (#136)

Crystal system

tetragonal

Volume

800.05

Å³

Cell a

7.7819

Cell b

7.7911

Cell c

13.1958

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pt(I3N2)2

2.00 · 9.1%

12.00 · 54.5%

8.00 · 36.4%

Energy & Stability

Energy above hull

1.5096

eV/atom

Formation energy

1.3331

eV/atom

Corrected total energy

-65.0696

Raw total energy

-65.0696

Electronic Structure

Indirect band gap

0.4134

Direct band gap

0.4293

DOS at Fermi level

0.4935

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C6_178_spg58

Decomposition

PtI4 IN4 I

Computed at

2023-05-09 05:36:21.027493

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: agm005250029).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005250029
data_agm005250029
_cell_length_a     7.78188
_cell_length_b     7.79107
_cell_length_c     13.19583
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       800.05192
_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
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.69120 1.00000
  I2 I 0.00000 0.00000 0.80880 1.00000
  I3 I 0.50000 0.50000 0.30880 1.00000
  I4 I 0.00000 0.00000 0.19120 1.00000
  I5 I 0.23894 0.75561 0.50000 1.00000
  I6 I 0.76106 0.24439 0.50000 1.00000
  I7 I 0.26106 0.25561 0.00000 1.00000
  I8 I 0.73894 0.74439 0.00000 1.00000
  I9 I 0.25659 0.25050 0.50000 1.00000
  I10 I 0.74341 0.74950 0.50000 1.00000
  I11 I 0.24341 0.75050 0.00000 1.00000
  I12 I 0.75659 0.24950 0.00000 1.00000
  N1 N 0.78678 0.79261 0.85619 1.00000
  N2 N 0.21322 0.20739 0.85619 1.00000
  N3 N 0.71322 0.29261 0.64381 1.00000
  N4 N 0.28678 0.70739 0.64381 1.00000
  N5 N 0.21322 0.20739 0.14381 1.00000
  N6 N 0.78678 0.79261 0.14381 1.00000
  N7 N 0.28678 0.70739 0.35619 1.00000
  N8 N 0.71322 0.29261 0.35619 1.00000

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