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RbTe(AuSe2)2

Alexandria ALEX

Alex-ID: agm004774112 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
RbTe(AuSe2)2
Alex-ID
agm004774112
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
267.10
ų
Cell a
6.6240
Å
Cell b
7.1727
Å
Cell c
7.1727
Å
α angle
73.62
°
β angle
62.50
°
γ angle
62.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTe(AuSe2)2
Rb
1.00 · 12.5%
Te
1.00 · 12.5%
Au
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1166
eV/atom
Formation energy
-0.2114
eV/atom
Corrected total energy
-26.3177
eV
Raw total energy
-26.3177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.0910
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_682_spg23

Decomposition

RbAuSe4 Te2Au RbAuSe2 AuSe

Computed at

2022-07-20 17:57:34.215482

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: agm004774112).

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 agm004774112
data_agm004774112
_cell_length_a     6.62400
_cell_length_b     7.17269
_cell_length_c     7.17269
_cell_angle_alpha  73.61546
_cell_angle_beta   62.49984
_cell_angle_gamma  62.49984
_cell_volume       267.09840
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.17379 0.32621 0.32621 1.00000
  Au2 Au 0.82621 0.67379 0.67379 1.00000
  Se1 Se 0.45556 0.14684 0.51101 1.00000
  Se2 Se 0.11341 0.85316 0.48899 1.00000
  Se3 Se 0.88659 0.51101 0.14684 1.00000
  Se4 Se 0.54444 0.48899 0.85316 1.00000
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