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Rb3Tm(ScTe3)2

Alexandria ALEX

Alex-ID: agm034247762 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tm(ScTe3)2
Alex-ID
agm034247762
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.87
ų
Cell a
10.8317
Å
Cell b
10.8317
Å
Cell c
9.8958
Å
α angle
67.91
°
β angle
112.09
°
γ angle
156.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tm(ScTe3)2
Rb
3.00 · 25.0%
Tm
1.00 · 8.3%
Sc
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-1.2743
eV/atom
Corrected total energy
-54.1785
eV
Raw total energy
-54.1785
eV

Electronic Structure

Indirect band gap
0.9688
eV
Direct band gap
1.0247
eV
DOS at Fermi level
-0.0100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbScTe2 RbTmTe2

Computed at

2024-12-23 12:54:02

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: agm034247762).

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 agm034247762
data_agm034247762
_cell_length_a     10.83170
_cell_length_b     10.83170
_cell_length_c     9.89585
_cell_angle_alpha  67.91477
_cell_angle_beta   112.08523
_cell_angle_gamma  156.59328
_cell_volume       425.87397
_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 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83462 0.16538 0.66797 1.00000
  Rb3 Rb 0.16538 0.83462 0.33203 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.83171 0.16829 0.16501 1.00000
  Sc2 Sc 0.16829 0.83171 0.83499 1.00000
  Te1 Te 0.34306 0.65694 0.37904 1.00000
  Te2 Te 0.68029 0.31971 0.04826 1.00000
  Te3 Te 0.65694 0.34306 0.62096 1.00000
  Te4 Te 0.01551 0.98449 0.72605 1.00000
  Te5 Te 0.98449 0.01551 0.27395 1.00000
  Te6 Te 0.31971 0.68029 0.95174 1.00000
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