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Re2Pt(NO2)4

Alexandria ALEX

Alex-ID: agm005241996 · Space group: P-1 (#2)

Basic Information

Formula
Re2Pt(NO2)4
Alex-ID
agm005241996
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
245.39
ų
Cell a
3.7141
Å
Cell b
8.0909
Å
Cell c
12.3184
Å
α angle
133.48
°
β angle
113.89
°
γ angle
75.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Pt(NO2)4
Re
2.00 · 13.3%
Pt
1.00 · 6.7%
N
4.00 · 26.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.4995
eV/atom
Formation energy
-0.8629
eV/atom
Corrected total energy
-115.4038
eV
Raw total energy
-109.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
3.7696
Total magnetisation
0.8492
μB

Additional Information

Prototype ID

AB2C4D8_139_spg2

Decomposition

Re2N2O7 Pt(NO)2 N2 Pt

Computed at

2023-05-07 14:16:16.409857

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: agm005241996).

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 agm005241996
data_agm005241996
_cell_length_a     3.71414
_cell_length_b     8.09092
_cell_length_c     12.31842
_cell_angle_alpha  133.48289
_cell_angle_beta   113.89128
_cell_angle_gamma  75.34938
_cell_volume       245.39421
_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
  Re1 Re 0.03892 0.46580 0.78096 1.00000
  Re2 Re 0.96108 0.53420 0.21904 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  N1 N 0.70325 0.07416 0.21933 1.00000
  N2 N 0.29675 0.92584 0.78067 1.00000
  N3 N 0.99994 0.20081 0.07763 1.00000
  N4 N 0.00006 0.79919 0.92237 1.00000
  O1 O 0.51599 0.50318 0.79833 1.00000
  O2 O 0.48401 0.49682 0.20167 1.00000
  O3 O 0.14993 0.30993 0.84061 1.00000
  O4 O 0.85007 0.69007 0.15939 1.00000
  O5 O 0.99934 0.82677 0.68802 1.00000
  O6 O 0.00066 0.17323 0.31198 1.00000
  O7 O 0.19447 0.70018 0.42286 1.00000
  O8 O 0.80553 0.29982 0.57714 1.00000
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