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Rb2Hf(TiTe3)2

Alexandria ALEX

Alex-ID: agm004580478 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Hf(TiTe3)2
Alex-ID
agm004580478
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.90
ų
Cell a
7.0054
Å
Cell b
7.0054
Å
Cell c
9.1762
Å
α angle
97.21
°
β angle
97.21
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hf(TiTe3)2
Rb
2.00 · 18.2%
Hf
1.00 · 9.1%
Ti
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.8549
eV/atom
Corrected total energy
-55.9326
eV
Raw total energy
-55.9326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
5.7905
Total magnetisation
1.9984
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

RbHf3TiTe8 Rb(TiTe2)4 Rb(Ti3Te4)4 Rb4TiTe4

Computed at

2022-06-25 03:35:37.599189

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: agm004580478).

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 agm004580478
data_agm004580478
_cell_length_a     7.00539
_cell_length_b     7.00539
_cell_length_c     9.17616
_cell_angle_alpha  97.20601
_cell_angle_beta   97.20601
_cell_angle_gamma  120.14729
_cell_volume       376.90228
_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 0.83614 0.16386 0.00000 1.00000
  Rb2 Rb 0.16386 0.83614 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.33073 0.66927 0.50000 1.00000
  Ti2 Ti 0.66927 0.33073 0.50000 1.00000
  Te1 Te 0.71841 0.71841 0.68548 1.00000
  Te2 Te 0.06510 0.40102 0.68747 1.00000
  Te3 Te 0.28159 0.28159 0.31452 1.00000
  Te4 Te 0.40102 0.06510 0.68747 1.00000
  Te5 Te 0.93490 0.59898 0.31253 1.00000
  Te6 Te 0.59898 0.93490 0.31253 1.00000
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