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Rb2TePtSe

Alexandria ALEX

Alex-ID: agm011089657 · Space group: Pm (#6)

Basic Information

Formula
Rb2TePtSe
Alex-ID
agm011089657
Elements
4
Sites
5
Space group
Pm (#6)
Crystal system
monoclinic
Volume
171.43
ų
Cell a
6.0543
Å
Cell b
3.9609
Å
Cell c
7.6933
Å
α angle
90.00
°
β angle
111.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TePtSe
Rb
2.00 · 40.0%
Te
1.00 · 20.0%
Pt
1.00 · 20.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-0.8115
eV/atom
Corrected total energy
-18.7128
eV
Raw total energy
-18.7128
eV

Electronic Structure

Indirect band gap
0.6349
eV
Direct band gap
1.1296
eV
DOS at Fermi level
-0.0475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2123_spg35

Decomposition

Rb2Te2Pt Rb2PtSe2

Computed at

2025-03-09 07:00:43

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: agm011089657).

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 agm011089657
data_agm011089657
_cell_length_a     6.05431
_cell_length_b     3.96086
_cell_length_c     7.69334
_cell_angle_alpha  90.00000
_cell_angle_beta   111.68573
_cell_angle_gamma  90.00000
_cell_volume       171.43118
_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 0.70110 0.00000 0.56881 1.00000
  Rb2 Rb 0.38191 0.00000 0.96325 1.00000
  Te1 Te 0.14738 0.50000 0.45393 1.00000
  Pt1 Pt 0.00921 0.00000 0.21220 1.00000
  Se1 Se 0.88608 0.50000 0.98659 1.00000
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