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RbTe7Mo6

Alexandria ALEX

Alex-ID: agm023959441 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
RbTe7Mo6
Alex-ID
agm023959441
Elements
3
Sites
28
Space group
R-3 (#148)
Crystal system
trigonal
Volume
795.59
ų
Cell a
10.4320
Å
Cell b
10.4320
Å
Cell c
10.4320
Å
α angle
59.61
°
β angle
59.61
°
γ angle
59.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTe7Mo6
Rb
2.00 · 7.1%
Te
14.00 · 50.0%
Mo
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3876
eV/atom
Corrected total energy
-186.7442
eV
Raw total energy
-186.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
8.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_16_spg148

Decomposition

RbTe7Mo6

Computed at

2024-09-13 12:59:26.559754

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: agm023959441).

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 agm023959441
data_agm023959441
_cell_length_a     10.43203
_cell_length_b     10.43203
_cell_length_c     10.43203
_cell_angle_alpha  59.60649
_cell_angle_beta   59.60649
_cell_angle_gamma  59.60649
_cell_volume       795.59090
_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 0.37728 0.37728 0.37728 1.00000
  Rb2 Rb 0.62272 0.62272 0.62272 1.00000
  Te1 Te 0.83393 0.20199 0.57383 1.00000
  Te2 Te 0.20199 0.57383 0.83393 1.00000
  Te3 Te 0.57383 0.83393 0.20199 1.00000
  Te4 Te 0.16607 0.79801 0.42617 1.00000
  Te5 Te 0.79801 0.42617 0.16607 1.00000
  Te6 Te 0.42617 0.16607 0.79801 1.00000
  Te7 Te 0.74909 0.02049 0.37197 1.00000
  Te8 Te 0.02049 0.37197 0.74909 1.00000
  Te9 Te 0.37197 0.74909 0.02049 1.00000
  Te10 Te 0.25091 0.97951 0.62803 1.00000
  Te11 Te 0.97951 0.62803 0.25091 1.00000
  Te12 Te 0.62803 0.25091 0.97951 1.00000
  Te13 Te 0.22426 0.22426 0.22426 1.00000
  Te14 Te 0.77574 0.77574 0.77574 1.00000
  Mo1 Mo 0.99812 0.11742 0.29146 1.00000
  Mo2 Mo 0.11742 0.29146 0.99812 1.00000
  Mo3 Mo 0.29146 0.99812 0.11742 1.00000
  Mo4 Mo 0.00188 0.88258 0.70854 1.00000
  Mo5 Mo 0.88258 0.70854 0.00188 1.00000
  Mo6 Mo 0.70854 0.00188 0.88258 1.00000
  Mo7 Mo 0.88895 0.18804 0.05565 1.00000
  Mo8 Mo 0.18804 0.05565 0.88895 1.00000
  Mo9 Mo 0.05565 0.88895 0.18804 1.00000
  Mo10 Mo 0.11105 0.81196 0.94435 1.00000
  Mo11 Mo 0.81196 0.94435 0.11105 1.00000
  Mo12 Mo 0.94435 0.11105 0.81196 1.00000
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