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Rb2PtF4

Alexandria ALEX

Alex-ID: agm096711274 · Space group: Amm2 (#38)

Basic Information

Formula
Rb2PtF4
Alex-ID
agm096711274
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
161.12
ų
Cell a
4.0320
Å
Cell b
5.8137
Å
Cell c
7.1256
Å
α angle
89.96
°
β angle
105.29
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PtF4
Rb
2.00 · 28.6%
Pt
1.00 · 14.3%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-2.2643
eV/atom
Corrected total energy
-29.5555
eV
Raw total energy
-29.5555
eV

Electronic Structure

Indirect band gap
2.0075
eV
Direct band gap
2.1240
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1690
μB

Additional Information

Prototype ID

AB2C4_2011_spg2

Decomposition

Rb2PtF6 Pt RbF

Computed at

2025-04-10 18:33:44

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: agm096711274).

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 agm096711274
data_agm096711274
_cell_length_a     4.03204
_cell_length_b     5.81371
_cell_length_c     7.12563
_cell_angle_alpha  89.95625
_cell_angle_beta   105.29097
_cell_angle_gamma  89.98995
_cell_volume       161.11964
_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 0.62101 0.00025 0.02711 1.00000
  Rb2 Rb 0.38044 0.99951 0.53658 1.00000
  Pt1 Pt 0.09891 0.50004 0.98535 1.00000
  F1 F 0.99952 0.25356 0.77726 1.00000
  F2 F 0.20042 0.26091 0.19844 1.00000
  F3 F 0.99933 0.74670 0.77703 1.00000
  F4 F 0.20036 0.73904 0.19823 1.00000
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