Navigation

HEAS Data Platform · Materials Science Database

Rb3Ho3TiTe8

Alexandria ALEX

Alex-ID: agm004681663 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Ho3TiTe8
Alex-ID
agm004681663
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
578.15
ų
Cell a
8.7176
Å
Cell b
8.7151
Å
Cell c
10.1270
Å
α angle
115.49
°
β angle
89.99
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ho3TiTe8
Rb
3.00 · 20.0%
Ho
3.00 · 20.0%
Ti
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.1977
eV/atom
Corrected total energy
-67.6320
eV
Raw total energy
-67.6320
eV

Electronic Structure

Indirect band gap
0.2381
eV
Direct band gap
0.2381
eV
DOS at Fermi level
0.3106
Total magnetisation
0.0764
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbHoTe2 TiTe2

Computed at

2023-02-22 14:30:18.972014

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: agm004681663).

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 agm004681663
data_agm004681663
_cell_length_a     8.71764
_cell_length_b     8.71509
_cell_length_c     10.12697
_cell_angle_alpha  115.49189
_cell_angle_beta   89.99382
_cell_angle_gamma  120.01143
_cell_volume       578.14614
_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
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26658 0.53310 0.29980 1.00000
  Te2 Te 0.73342 0.46690 0.70020 1.00000
  Te3 Te 0.78185 0.56365 0.31243 1.00000
  Te4 Te 0.21815 0.43635 0.68757 1.00000
  Te5 Te 0.78188 0.03051 0.31248 1.00000
  Te6 Te 0.21812 0.96949 0.68752 1.00000
  Te7 Te 0.24868 0.03051 0.31246 1.00000
  Te8 Te 0.75132 0.96949 0.68754 1.00000
Get direct link