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Pt(NCl)2

Alexandria ALEX

Alex-ID: agm005506926 · Space group: P-1 (#2)

Basic Information

Formula
Pt(NCl)2
Alex-ID
agm005506926
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
267.92
ų
Cell a
4.9155
Å
Cell b
6.5285
Å
Cell c
9.8758
Å
α angle
112.79
°
β angle
106.58
°
γ angle
98.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(NCl)2
Pt
2.00 · 20.0%
N
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.4534
eV/atom
Corrected total energy
-53.5352
eV
Raw total energy
-53.5352
eV

Electronic Structure

Indirect band gap
1.0799
eV
Direct band gap
1.1118
eV
DOS at Fermi level
-0.0385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2180_spg2

Decomposition

N2Cl Pt PtCl2

Computed at

2023-03-20 15:21:43.011550

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: agm005506926).

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 agm005506926
data_agm005506926
_cell_length_a     4.91545
_cell_length_b     6.52852
_cell_length_c     9.87579
_cell_angle_alpha  112.79350
_cell_angle_beta   106.58008
_cell_angle_gamma  98.41709
_cell_volume       267.92308
_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 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  N1 N 0.99924 0.98307 0.68866 1.00000
  N2 N 0.00076 0.01693 0.31134 1.00000
  N3 N 0.99825 0.98364 0.80249 1.00000
  N4 N 0.00175 0.01636 0.19751 1.00000
  Cl1 Cl 0.44243 0.29860 0.12852 1.00000
  Cl2 Cl 0.55757 0.70140 0.87148 1.00000
  Cl3 Cl 0.22351 0.70414 0.43829 1.00000
  Cl4 Cl 0.77649 0.29586 0.56171 1.00000
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