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RbY3(TlTe3)2

Alexandria ALEX

Alex-ID: agm030143563 · Space group: C2/m (#12)

Basic Information

Formula
RbY3(TlTe3)2
Alex-ID
agm030143563
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.26
ų
Cell a
10.7752
Å
Cell b
10.7752
Å
Cell c
9.7839
Å
α angle
70.09
°
β angle
109.91
°
γ angle
155.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbY3(TlTe3)2
Rb
1.00 · 8.3%
Y
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.1786
eV/atom
Corrected total energy
-58.0822
eV
Raw total energy
-58.0822
eV

Electronic Structure

Indirect band gap
1.2337
eV
Direct band gap
1.3867
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

RbYTe2 YTlTe2

Computed at

2025-02-03 01:41:20

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: agm030143563).

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 agm030143563
data_agm030143563
_cell_length_a     10.77520
_cell_length_b     10.77520
_cell_length_c     9.78391
_cell_angle_alpha  70.08616
_cell_angle_beta   109.91384
_cell_angle_gamma  155.99180
_cell_volume       433.25851
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16741 0.83259 0.33094 1.00000
  Y3 Y 0.83259 0.16741 0.66906 1.00000
  Tl1 Tl 0.16766 0.83234 0.83380 1.00000
  Tl2 Tl 0.83234 0.16766 0.16620 1.00000
  Te1 Te 0.67696 0.32304 0.56049 1.00000
  Te2 Te 0.34129 0.65871 0.89764 1.00000
  Te3 Te 0.32304 0.67696 0.43951 1.00000
  Te4 Te 0.00965 0.99035 0.22327 1.00000
  Te5 Te 0.99035 0.00965 0.77673 1.00000
  Te6 Te 0.65871 0.34129 0.10236 1.00000
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