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RbPtNOF5

Alexandria ALEX

Alex-ID: agm011189679 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbPtNOF5
Alex-ID
agm011189679
Elements
5
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.51
ų
Cell a
6.0910
Å
Cell b
5.7259
Å
Cell c
9.6140
Å
α angle
82.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPtNOF5
Rb
2.00 · 11.1%
Pt
2.00 · 11.1%
N
2.00 · 11.1%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.7882
eV/atom
Corrected total energy
-86.3248
eV
Raw total energy
-84.9202
eV

Electronic Structure

Indirect band gap
0.5429
eV
Direct band gap
0.5429
eV
DOS at Fermi level
-0.2849
Total magnetisation
1.9983
μB

Additional Information

Prototype ID

ABCDE5_72_spg11

Decomposition

NO2F Rb2PtF6 N2O Pt(NO)2 PtF4

Computed at

2024-03-17 20:03:42.057018

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: agm011189679).

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 agm011189679
data_agm011189679
_cell_length_a     6.09097
_cell_length_b     5.72588
_cell_length_c     9.61400
_cell_angle_alpha  82.60603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.51154
_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
  Rb1 Rb 0.75000 0.19844 0.62213 1.00000
  Rb2 Rb 0.25000 0.80156 0.37787 1.00000
  Pt1 Pt 0.25000 0.56662 0.76705 1.00000
  Pt2 Pt 0.75000 0.43338 0.23295 1.00000
  N1 N 0.25000 0.73224 0.92963 1.00000
  N2 N 0.75000 0.26776 0.07037 1.00000
  O1 O 0.25000 0.93202 0.93934 1.00000
  O2 O 0.75000 0.06798 0.06066 1.00000
  F1 F 0.02083 0.34493 0.84531 1.00000
  F2 F 0.52083 0.65507 0.15469 1.00000
  F3 F 0.97917 0.65507 0.15469 1.00000
  F4 F 0.47917 0.34493 0.84531 1.00000
  F5 F 0.47483 0.78160 0.67518 1.00000
  F6 F 0.97483 0.21840 0.32482 1.00000
  F7 F 0.52517 0.21840 0.32482 1.00000
  F8 F 0.02517 0.78160 0.67518 1.00000
  F9 F 0.25000 0.40419 0.59651 1.00000
  F10 F 0.75000 0.59581 0.40349 1.00000
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