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Rb3(PtSe2)2

Alexandria ALEX

Alex-ID: agm005651412 · Space group: Imma (#74)

Basic Information

Formula
Rb3(PtSe2)2
Alex-ID
agm005651412
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
637.26
ų
Cell a
6.9015
Å
Cell b
10.2134
Å
Cell c
10.9417
Å
α angle
117.82
°
β angle
108.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PtSe2)2
Rb
6.00 · 33.3%
Pt
4.00 · 22.2%
Se
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.5712
eV/atom
Corrected total energy
-68.3640
eV
Raw total energy
-68.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.4739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_727_spg74

Decomposition

Rb2PtSe2 RbPt2Se3 RbSe

Computed at

2023-06-28 06:49:22.589376

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: agm005651412).

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 agm005651412
data_agm005651412
_cell_length_a     6.90153
_cell_length_b     10.21337
_cell_length_c     10.94166
_cell_angle_alpha  117.82155
_cell_angle_beta   108.38373
_cell_angle_gamma  90.00000
_cell_volume       637.25805
_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 0.09413 0.53481 0.18826 1.00000
  Rb2 Rb 0.40587 0.84655 0.81174 1.00000
  Rb3 Rb 0.90587 0.46519 0.81174 1.00000
  Rb4 Rb 0.59413 0.15345 0.18826 1.00000
  Rb5 Rb 0.75000 0.86041 0.50000 1.00000
  Rb6 Rb 0.25000 0.13959 0.50000 1.00000
  Pt1 Pt 0.46336 0.34677 0.92671 1.00000
  Pt2 Pt 0.03664 0.92006 0.07329 1.00000
  Pt3 Pt 0.53664 0.65323 0.07329 1.00000
  Pt4 Pt 0.96336 0.07994 0.92671 1.00000
  Se1 Se 0.59955 0.49625 0.19910 1.00000
  Se2 Se 0.90045 0.79715 0.80090 1.00000
  Se3 Se 0.40045 0.50375 0.80090 1.00000
  Se4 Se 0.09955 0.20285 0.19910 1.00000
  Se5 Se 0.14656 0.14656 0.79311 1.00000
  Se6 Se 0.35344 0.85344 0.20689 1.00000
  Se7 Se 0.85344 0.85344 0.20689 1.00000
  Se8 Se 0.64656 0.14656 0.79311 1.00000
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