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RbPt2Se

Alexandria ALEX

Alex-ID: agm002889613 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
RbPt2Se
Alex-ID
agm002889613
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
237.92
ų
Cell a
5.4899
Å
Cell b
5.4899
Å
Cell c
8.7969
Å
α angle
71.82
°
β angle
71.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPt2Se
Se
2.00 · 25.0%
Rb
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.3636
eV/atom
Corrected total energy
-36.1769
eV
Raw total energy
-36.1769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Rb2PtSe2 Pt

Computed at

2016-12-26 13:13:32

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: agm002889613).

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 agm002889613
data_agm002889613
_cell_length_a     5.48988
_cell_length_b     5.48988
_cell_length_c     8.79690
_cell_angle_alpha  71.81809
_cell_angle_beta   71.81809
_cell_angle_gamma  90.00000
_cell_volume       237.91726
_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 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.37498 0.12500 0.25000 1.00000
  Pt2 Pt 0.37502 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.62502 0.75000 1.00000
  Pt4 Pt 0.87500 0.62498 0.75000 1.00000
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