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Rb3(InTe2)2

Alexandria ALEX

Alex-ID: agm005642247 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(InTe2)2
Alex-ID
agm005642247
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
829.32
ų
Cell a
9.0085
Å
Cell b
9.7181
Å
Cell c
9.7181
Å
α angle
78.69
°
β angle
94.81
°
γ angle
94.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(InTe2)2
Rb
6.00 · 33.3%
In
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.7247
eV/atom
Corrected total energy
-55.0619
eV
Raw total energy
-55.0619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_444_spg15

Decomposition

RbInTe2 Rb3InTe3 In

Computed at

2023-06-28 02:28:25.427364

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: agm005642247).

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 agm005642247
data_agm005642247
_cell_length_a     9.00851
_cell_length_b     9.71807
_cell_length_c     9.71807
_cell_angle_alpha  78.68851
_cell_angle_beta   94.81462
_cell_angle_gamma  94.81462
_cell_volume       829.31861
_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 0.10842 0.26242 0.00981 1.00000
  Rb2 Rb 0.39158 0.99019 0.73758 1.00000
  Rb3 Rb 0.89158 0.73758 0.99019 1.00000
  Rb4 Rb 0.60842 0.00981 0.26242 1.00000
  Rb5 Rb 0.75000 0.38669 0.61331 1.00000
  Rb6 Rb 0.25000 0.61331 0.38669 1.00000
  In1 In 0.57793 0.41882 0.17864 1.00000
  In2 In 0.92207 0.82136 0.58118 1.00000
  In3 In 0.42207 0.58118 0.82136 1.00000
  In4 In 0.07793 0.17864 0.41882 1.00000
  Te1 Te 0.51029 0.29488 0.92751 1.00000
  Te2 Te 0.98971 0.07249 0.70512 1.00000
  Te3 Te 0.48971 0.70512 0.07249 1.00000
  Te4 Te 0.01029 0.92751 0.29488 1.00000
  Te5 Te 0.89884 0.40034 0.26682 1.00000
  Te6 Te 0.60116 0.73318 0.59966 1.00000
  Te7 Te 0.10116 0.59966 0.73318 1.00000
  Te8 Te 0.39884 0.26682 0.40034 1.00000
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