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Rb3MgSc3Te8

Alexandria ALEX

Alex-ID: agm004697643 · Space group: R-3m (#166)

Basic Information

Formula
Rb3MgSc3Te8
Alex-ID
agm004697643
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
538.42
ų
Cell a
8.4277
Å
Cell b
8.3645
Å
Cell c
10.0476
Å
α angle
114.22
°
β angle
90.00
°
γ angle
120.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3MgSc3Te8
Rb
3.00 · 20.0%
Mg
1.00 · 6.7%
Sc
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0705
eV/atom
Formation energy
-1.0401
eV/atom
Corrected total energy
-64.2263
eV
Raw total energy
-64.2263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
8.3255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbScTe2 Rb3Sc11Te18 Rb2Te5 MgTe

Computed at

2022-07-02 21:10:29.996572

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: agm004697643).

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 agm004697643
data_agm004697643
_cell_length_a     8.42775
_cell_length_b     8.36453
_cell_length_c     10.04760
_cell_angle_alpha  114.22474
_cell_angle_beta   90.00000
_cell_angle_gamma  120.25033
_cell_volume       538.42048
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26921 0.53842 0.30830 1.00000
  Te2 Te 0.73079 0.46158 0.69170 1.00000
  Te3 Te 0.76356 0.52712 0.30819 1.00000
  Te4 Te 0.23644 0.47288 0.69181 1.00000
  Te5 Te 0.76281 0.04449 0.30796 1.00000
  Te6 Te 0.23719 0.95551 0.69204 1.00000
  Te7 Te 0.28168 0.04449 0.30796 1.00000
  Te8 Te 0.71832 0.95551 0.69204 1.00000
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