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Rb3TeH

Alexandria ALEX

Alex-ID: agm006621165 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Rb3TeH
Alex-ID
agm006621165
Elements
3
Sites
20
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
803.33
ų
Cell a
10.5853
Å
Cell b
10.5853
Å
Cell c
7.8118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
113.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TeH
Rb
12.00 · 60.0%
Te
4.00 · 20.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.6406
eV/atom
Corrected total energy
-49.9485
eV
Raw total energy
-49.9484
eV

Electronic Structure

Indirect band gap
2.2555
eV
Direct band gap
2.2555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2458_spg11

Decomposition

Rb2Te RbH

Computed at

2024-03-02 00:57:50.937372

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: agm006621165).

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 agm006621165
data_agm006621165
_cell_length_a     10.58528
_cell_length_b     10.58528
_cell_length_c     7.81184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  113.39701
_cell_volume       803.33059
_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 0.75044 0.24956 0.99938 1.00000
  Rb2 Rb 0.24956 0.75044 0.00062 1.00000
  Rb3 Rb 0.74956 0.25044 0.49938 1.00000
  Rb4 Rb 0.25044 0.74956 0.50062 1.00000
  Rb5 Rb 0.38410 0.11590 0.25000 1.00000
  Rb6 Rb 0.61590 0.88410 0.75000 1.00000
  Rb7 Rb 0.11590 0.38410 0.75000 1.00000
  Rb8 Rb 0.88410 0.61590 0.25000 1.00000
  Rb9 Rb 0.04135 0.95865 0.74811 1.00000
  Rb10 Rb 0.95865 0.04135 0.25189 1.00000
  Rb11 Rb 0.45865 0.54135 0.24811 1.00000
  Rb12 Rb 0.54135 0.45865 0.75189 1.00000
  Te1 Te 0.40483 0.09517 0.75000 1.00000
  Te2 Te 0.59517 0.90483 0.25000 1.00000
  Te3 Te 0.09517 0.40483 0.25000 1.00000
  Te4 Te 0.90483 0.59517 0.75000 1.00000
  H1 H 0.61825 0.38175 0.24751 1.00000
  H2 H 0.38175 0.61825 0.75249 1.00000
  H3 H 0.88175 0.11825 0.74751 1.00000
  H4 H 0.11825 0.88175 0.25249 1.00000
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