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Rb3Tm3MgTe8

Alexandria ALEX

Alex-ID: agm004697702 · Space group: R-3m (#166)

Basic Information

Formula
Rb3Tm3MgTe8
Alex-ID
agm004697702
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
576.79
ų
Cell a
8.6710
Å
Cell b
8.6403
Å
Cell c
10.1910
Å
α angle
114.92
°
β angle
90.00
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tm3MgTe8
Rb
3.00 · 20.0%
Tm
3.00 · 20.0%
Mg
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0972
eV/atom
Formation energy
-1.1062
eV/atom
Corrected total energy
-59.6381
eV
Raw total energy
-59.6381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
11.5309
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

RbTmTe2 Te MgTe

Computed at

2022-07-02 21:04:54.356164

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: agm004697702).

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 agm004697702
data_agm004697702
_cell_length_a     8.67103
_cell_length_b     8.64032
_cell_length_c     10.19103
_cell_angle_alpha  114.91985
_cell_angle_beta   90.00000
_cell_angle_gamma  120.11765
_cell_volume       576.78846
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26684 0.53368 0.30102 1.00000
  Te2 Te 0.73316 0.46632 0.69898 1.00000
  Te3 Te 0.76729 0.53458 0.30451 1.00000
  Te4 Te 0.23271 0.46542 0.69549 1.00000
  Te5 Te 0.76659 0.03697 0.30419 1.00000
  Te6 Te 0.23341 0.96303 0.69581 1.00000
  Te7 Te 0.27038 0.03697 0.30419 1.00000
  Te8 Te 0.72962 0.96303 0.69581 1.00000
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