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Rb2PtI6

Alexandria ALEX

Alex-ID: agm017044786 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2PtI6
Alex-ID
agm017044786
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
764.12
ų
Cell a
8.0461
Å
Cell b
8.0244
Å
Cell c
14.2250
Å
α angle
90.00
°
β angle
123.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PtI6
Rb
4.00 · 22.2%
Pt
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7620
eV/atom
Corrected total energy
-48.3644
eV
Raw total energy
-48.3644
eV

Electronic Structure

Indirect band gap
0.7484
eV
Direct band gap
0.7484
eV
DOS at Fermi level
-0.3605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1738_spg14

Decomposition

Rb2PtI6

Computed at

2024-12-20 08:38:13

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: agm017044786).

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 agm017044786
data_agm017044786
_cell_length_a     8.04610
_cell_length_b     8.02437
_cell_length_c     14.22495
_cell_angle_alpha  90.00000
_cell_angle_beta   123.69707
_cell_angle_gamma  90.00000
_cell_volume       764.11930
_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 0.76217 0.47404 0.75079 1.00000
  Rb2 Rb 0.23783 0.97404 0.74921 1.00000
  Rb3 Rb 0.76217 0.02596 0.25079 1.00000
  Rb4 Rb 0.23783 0.52596 0.24921 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  I1 I 0.29976 0.01040 0.27143 1.00000
  I2 I 0.71396 0.73327 0.50667 1.00000
  I3 I 0.21882 0.70770 0.98377 1.00000
  I4 I 0.78118 0.20770 0.51623 1.00000
  I5 I 0.28604 0.23327 0.99333 1.00000
  I6 I 0.70024 0.51040 0.22857 1.00000
  I7 I 0.70024 0.98960 0.72857 1.00000
  I8 I 0.28604 0.26673 0.49333 1.00000
  I9 I 0.78118 0.29230 0.01623 1.00000
  I10 I 0.21882 0.79230 0.48377 1.00000
  I11 I 0.71396 0.76673 0.00667 1.00000
  I12 I 0.29976 0.48960 0.77143 1.00000
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