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Rb2PtSe2

Alexandria ALEX

Alex-ID: agm002239338 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Rb2PtSe2
Alex-ID
agm002239338
Elements
3
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
308.35
ų
Cell a
3.8268
Å
Cell b
7.4298
Å
Cell c
10.8449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PtSe2
Se
4.00 · 40.0%
Rb
4.00 · 40.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.8646
eV/atom
Corrected total energy
-38.6543
eV
Raw total energy
-38.6543
eV

Electronic Structure

Indirect band gap
0.9482
eV
Direct band gap
1.5178
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_113_spg55

Decomposition

Rb2PtSe2

Computed at

2018-07-13 18:10:10

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: agm002239338).

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 agm002239338
data_agm002239338
_cell_length_a     3.82680
_cell_length_b     7.42983
_cell_length_c     10.84492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.34790
_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
  Se1 Se 0.50000 0.69802 0.43612 1.00000
  Se2 Se 0.50000 0.30198 0.56388 1.00000
  Se3 Se 0.50000 0.19802 0.06388 1.00000
  Se4 Se 0.50000 0.80198 0.93612 1.00000
  Rb1 Rb 0.00000 0.58022 0.17203 1.00000
  Rb2 Rb 0.00000 0.41978 0.82797 1.00000
  Rb3 Rb 0.00000 0.08022 0.32797 1.00000
  Rb4 Rb 0.00000 0.91978 0.67203 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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