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Rb2Hf2Te5

Alexandria ALEX

Alex-ID: agm003317153 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Hf2Te5
Alex-ID
agm003317153
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.82
ų
Cell a
5.6651
Å
Cell b
8.4279
Å
Cell c
9.0736
Å
α angle
99.41
°
β angle
90.00
°
γ angle
109.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hf2Te5
Rb
2.00 · 22.2%
Hf
2.00 · 22.2%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.8123
eV/atom
Corrected total energy
-44.8612
eV
Raw total energy
-44.8612
eV

Electronic Structure

Indirect band gap
0.8441
eV
Direct band gap
0.8512
eV
DOS at Fermi level
-0.0260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_213_spg12

Decomposition

Rb2HfTe3 Rb(HfTe2)4 Rb2Te5

Computed at

2022-01-21 19:23:36.093187

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: agm003317153).

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 agm003317153
data_agm003317153
_cell_length_a     5.66512
_cell_length_b     8.42794
_cell_length_c     9.07358
_cell_angle_alpha  99.41188
_cell_angle_beta   90.00000
_cell_angle_gamma  109.63896
_cell_volume       401.82267
_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 0.40149 0.80297 0.67965 1.00000
  Rb2 Rb 0.59851 0.19703 0.32035 1.00000
  Hf1 Hf 0.15231 0.30461 0.88889 1.00000
  Hf2 Hf 0.84769 0.69539 0.11111 1.00000
  Te1 Te 0.32402 0.64804 0.05042 1.00000
  Te2 Te 0.67598 0.35196 0.94958 1.00000
  Te3 Te 0.13265 0.26531 0.59457 1.00000
  Te4 Te 0.86735 0.73469 0.40543 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
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