K2PtC4(BrN2)2

Alexandria ALEX

Alex-ID: agm005244830 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2PtC4(BrN2)2

Alex-ID

agm005244830

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

591.47

Å³

Cell a

9.5934

Cell b

7.2824

Cell c

8.8661

α angle

72.73

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2PtC4(BrN2)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

4.00 · 15.4%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.3226

eV/atom

Formation energy

-0.3085

eV/atom

Corrected total energy

-168.7088

Raw total energy

-168.7088

Electronic Structure

Indirect band gap

1.9317

Direct band gap

1.9341

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4_6_spg14

Decomposition

KBrN4 KBr C Pt

Computed at

2023-05-10 14:13:45.062696

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: agm005244830).

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 agm005244830
data_agm005244830
_cell_length_a     9.59337
_cell_length_b     7.28235
_cell_length_c     8.86606
_cell_angle_alpha  72.72668
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.46773
_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
  K1 K 0.28959 0.48479 0.88115 1.00000
  K2 K 0.78959 0.51521 0.61885 1.00000
  K3 K 0.21041 0.48479 0.38115 1.00000
  K4 K 0.71041 0.51521 0.11885 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  C1 C 0.54585 0.80339 0.70707 1.00000
  C2 C 0.95620 0.80148 0.88947 1.00000
  C3 C 0.04585 0.19661 0.79293 1.00000
  C4 C 0.45415 0.19661 0.29293 1.00000
  C5 C 0.54380 0.80148 0.38947 1.00000
  C6 C 0.04380 0.19852 0.11053 1.00000
  C7 C 0.45620 0.19852 0.61053 1.00000
  C8 C 0.95415 0.80339 0.20707 1.00000
  Br1 Br 0.75094 0.11300 0.46711 1.00000
  Br2 Br 0.74906 0.11300 0.96711 1.00000
  Br3 Br 0.24906 0.88700 0.53289 1.00000
  Br4 Br 0.25094 0.88700 0.03289 1.00000
  N1 N 0.07129 0.31729 0.67561 1.00000
  N2 N 0.42806 0.31790 0.66935 1.00000
  N3 N 0.57194 0.68210 0.33065 1.00000
  N4 N 0.92871 0.68271 0.32439 1.00000
  N5 N 0.92806 0.68210 0.83065 1.00000
  N6 N 0.07194 0.31790 0.16935 1.00000
  N7 N 0.57129 0.68271 0.82439 1.00000
  N8 N 0.42871 0.31729 0.17561 1.00000

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