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Rb2ScTe2

Alexandria ALEX

Alex-ID: agm005962972 · Space group: Ibam (#72)

Basic Information

Formula
Rb2ScTe2
Alex-ID
agm005962972
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
429.80
ų
Cell a
7.0817
Å
Cell b
8.1440
Å
Cell c
9.2008
Å
α angle
116.27
°
β angle
112.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScTe2
Rb
4.00 · 40.0%
Sc
2.00 · 20.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.0315
eV/atom
Corrected total energy
-39.4148
eV
Raw total energy
-39.4148
eV

Electronic Structure

Indirect band gap
0.0506
eV
Direct band gap
0.1888
eV
DOS at Fermi level
3.9169
Total magnetisation
2.0106
μB

Additional Information

Prototype ID

AB2C2_1646_spg72

Decomposition

Rb3ScTe3 Sc2Te Rb2Te

Computed at

2023-08-04 08:39:55.861255

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: agm005962972).

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 agm005962972
data_agm005962972
_cell_length_a     7.08166
_cell_length_b     8.14400
_cell_length_c     9.20084
_cell_angle_alpha  116.26785
_cell_angle_beta   112.63363
_cell_angle_gamma  90.00000
_cell_volume       429.79681
_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 0.85263 0.69264 0.70526 1.00000
  Rb2 Rb 0.14737 0.30736 0.29474 1.00000
  Rb3 Rb 0.64737 0.98738 0.29474 1.00000
  Rb4 Rb 0.35263 0.01262 0.70526 1.00000
  Sc1 Sc 0.75000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.50000 0.00000 1.00000
  Te1 Te 0.39470 0.59637 0.78940 1.00000
  Te2 Te 0.60530 0.40363 0.21060 1.00000
  Te3 Te 0.10530 0.80696 0.21060 1.00000
  Te4 Te 0.89470 0.19304 0.78940 1.00000
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