Navigation

HEAS Data Platform · Materials Science Database

K2PtBr2(NO2)2

Alexandria ALEX

Alex-ID: agm010699653 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
K2PtBr2(NO2)2
Alex-ID
agm010699653
Elements
5
Sites
22
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
518.45
ų
Cell a
8.4641
Å
Cell b
8.4641
Å
Cell c
9.0780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PtBr2(NO2)2
K
4.00 · 18.2%
Pt
2.00 · 9.1%
Br
4.00 · 18.2%
N
4.00 · 18.2%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.1567
eV/atom
Corrected total energy
-120.1998
eV
Raw total energy
-114.5815
eV

Electronic Structure

Indirect band gap
2.0080
eV
Direct band gap
2.0361
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_7_spg64

Decomposition

Pt3O4 KNO3 K2PtBr6 KBrN4 KBr

Computed at

2025-02-07 12:59:19

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: agm010699653).

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 agm010699653
data_agm010699653
_cell_length_a     8.46414
_cell_length_b     8.46414
_cell_length_c     9.07796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.13969
_cell_volume       518.44540
_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 0.85638 0.14362 0.50000 1.00000
  K2 K 0.64362 0.35638 0.00000 1.00000
  K3 K 0.35638 0.64362 0.00000 1.00000
  K4 K 0.14362 0.85638 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.26697 0.26697 0.69380 1.00000
  Br2 Br 0.73303 0.73303 0.30620 1.00000
  Br3 Br 0.76697 0.76697 0.80620 1.00000
  Br4 Br 0.23303 0.23303 0.19380 1.00000
  N1 N 0.13325 0.86675 0.00000 1.00000
  N2 N 0.36675 0.63325 0.50000 1.00000
  N3 N 0.63325 0.36675 0.50000 1.00000
  N4 N 0.86675 0.13325 0.00000 1.00000
  O1 O 0.19276 0.54367 0.45276 1.00000
  O2 O 0.30724 0.95633 0.95276 1.00000
  O3 O 0.69276 0.04367 0.04724 1.00000
  O4 O 0.04367 0.69276 0.04724 1.00000
  O5 O 0.95633 0.30724 0.95276 1.00000
  O6 O 0.54367 0.19276 0.45276 1.00000
  O7 O 0.80724 0.45633 0.54724 1.00000
  O8 O 0.45633 0.80724 0.54724 1.00000
Get direct link