K2PtC4(IN2)2

Alexandria ALEX

Alex-ID: agm005240923 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

K2PtC4(IN2)2

Alex-ID

agm005240923

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

633.12

Å³

Cell a

9.8988

Cell b

7.4014

Cell c

9.1015

α angle

71.71

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2PtC4(IN2)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

0.2826

eV/atom

Formation energy

-0.2679

eV/atom

Corrected total energy

-167.1625

Raw total energy

-167.1625

Electronic Structure

Indirect band gap

1.3684

Direct band gap

1.3749

DOS at Fermi level

-0.0007

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E4_6_spg14

Decomposition

KIN4 KI C Pt

Computed at

2023-05-10 14:50:11.773933

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: agm005240923).

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 agm005240923
data_agm005240923
_cell_length_a     9.89879
_cell_length_b     7.40142
_cell_length_c     9.10152
_cell_angle_alpha  71.70625
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       633.12235
_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 0.69772 0.54566 0.11383 1.00000
  K2 K 0.19772 0.45434 0.38617 1.00000
  K3 K 0.80228 0.54566 0.61383 1.00000
  K4 K 0.30228 0.45434 0.88617 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  C1 C 0.04044 0.19819 0.79591 1.00000
  C2 C 0.04746 0.19335 0.10610 1.00000
  C3 C 0.54044 0.80181 0.70409 1.00000
  C4 C 0.95254 0.80665 0.89390 1.00000
  C5 C 0.54746 0.80665 0.39390 1.00000
  C6 C 0.45254 0.19335 0.60610 1.00000
  C7 C 0.95956 0.80181 0.20409 1.00000
  C8 C 0.45956 0.19819 0.29591 1.00000
  I1 I 0.23764 0.88210 0.52899 1.00000
  I2 I 0.26236 0.88210 0.02899 1.00000
  I3 I 0.76236 0.11790 0.47101 1.00000
  I4 I 0.73764 0.11790 0.97101 1.00000
  N1 N 0.93658 0.68121 0.32020 1.00000
  N2 N 0.56342 0.68121 0.82020 1.00000
  N3 N 0.06342 0.31879 0.67980 1.00000
  N4 N 0.43658 0.31879 0.17980 1.00000
  N5 N 0.57950 0.69179 0.33680 1.00000
  N6 N 0.42050 0.30821 0.66320 1.00000
  N7 N 0.07950 0.30821 0.16320 1.00000
  N8 N 0.92050 0.69179 0.83680 1.00000

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