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RbHo3(TlTe3)2

Alexandria ALEX

Alex-ID: agm034205457 · Space group: C2/m (#12)

Basic Information

Formula
RbHo3(TlTe3)2
Alex-ID
agm034205457
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
429.95
ų
Cell a
10.7583
Å
Cell b
10.7583
Å
Cell c
9.7788
Å
α angle
69.84
°
β angle
110.16
°
γ angle
156.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHo3(TlTe3)2
Rb
1.00 · 8.3%
Ho
3.00 · 25.0%
Tl
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.1551
eV/atom
Corrected total energy
-52.1471
eV
Raw total energy
-52.1471
eV

Electronic Structure

Indirect band gap
1.2622
eV
Direct band gap
1.4191
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

HoTlTe2 RbHoTe2

Computed at

2025-02-03 01:42:07

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: agm034205457).

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 agm034205457
data_agm034205457
_cell_length_a     10.75832
_cell_length_b     10.75832
_cell_length_c     9.77883
_cell_angle_alpha  69.83566
_cell_angle_beta   110.16434
_cell_angle_gamma  156.05141
_cell_volume       429.95419
_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 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.16743 0.83257 0.83103 1.00000
  Ho3 Ho 0.83257 0.16743 0.16897 1.00000
  Tl1 Tl 0.16762 0.83238 0.33389 1.00000
  Tl2 Tl 0.83238 0.16762 0.66611 1.00000
  Te1 Te 0.67724 0.32276 0.05971 1.00000
  Te2 Te 0.34157 0.65843 0.39675 1.00000
  Te3 Te 0.32276 0.67724 0.94029 1.00000
  Te4 Te 0.00996 0.99004 0.72261 1.00000
  Te5 Te 0.99004 0.00996 0.27739 1.00000
  Te6 Te 0.65843 0.34157 0.60325 1.00000
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