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RbTeHRh2Se

Alexandria ALEX

Alex-ID: agm006370004 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbTeHRh2Se
Alex-ID
agm006370004
Elements
5
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.56
ų
Cell a
4.1762
Å
Cell b
5.7341
Å
Cell c
6.9723
Å
α angle
111.01
°
β angle
108.29
°
γ angle
90.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTeHRh2Se
Rb
1.00 · 16.7%
Te
1.00 · 16.7%
H
1.00 · 16.7%
Rh
2.00 · 33.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.3704
eV/atom
Corrected total energy
-27.7652
eV
Raw total energy
-27.7652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5204
eV
DOS at Fermi level
3.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE2_427_spg1

Decomposition

Te8Rh9 RbHSe Rh

Computed at

2024-02-25 12:43:17

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: agm006370004).

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 agm006370004
data_agm006370004
_cell_length_a     4.17619
_cell_length_b     5.73409
_cell_length_c     6.97231
_cell_angle_alpha  111.01321
_cell_angle_beta   108.29281
_cell_angle_gamma  90.57744
_cell_volume       146.56040
_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 0.53658 0.45547 0.20309 1.00000
  Te1 Te 0.20264 0.28023 0.60601 1.00000
  H1 H 0.39947 0.81844 0.55220 1.00000
  Rh1 Rh 0.74452 0.05279 0.68305 1.00000
  Rh2 Rh 0.27967 0.76555 0.75373 1.00000
  Se1 Se 0.88179 0.85537 0.94686 1.00000
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