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RbSmScTe3

Alexandria ALEX

Alex-ID: agm005035892 · Space group: P2_1/m (#11)

Basic Information

Formula
RbSmScTe3
Alex-ID
agm005035892
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
480.20
ų
Cell a
4.6617
Å
Cell b
9.9692
Å
Cell c
10.8983
Å
α angle
108.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSmScTe3
Rb
2.00 · 16.7%
Sm
2.00 · 16.7%
Sc
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-1.2270
eV/atom
Corrected total energy
-57.6193
eV
Raw total energy
-57.6193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
6.0740
Total magnetisation
0.5421
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

RbSmTe2 ScTe

Computed at

2022-07-26 10:40:10.138538

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: agm005035892).

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 agm005035892
data_agm005035892
_cell_length_a     4.66169
_cell_length_b     9.96916
_cell_length_c     10.89833
_cell_angle_alpha  108.53805
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.19995
_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 0.25000 0.20608 0.23198 1.00000
  Rb2 Rb 0.75000 0.79392 0.76802 1.00000
  Sm1 Sm 0.25000 0.66212 0.13442 1.00000
  Sm2 Sm 0.75000 0.33788 0.86558 1.00000
  Sc1 Sc 0.25000 0.08573 0.60710 1.00000
  Sc2 Sc 0.75000 0.91427 0.39290 1.00000
  Te1 Te 0.75000 0.88370 0.12998 1.00000
  Te2 Te 0.25000 0.11630 0.87002 1.00000
  Te3 Te 0.25000 0.78712 0.45570 1.00000
  Te4 Te 0.75000 0.21288 0.54430 1.00000
  Te5 Te 0.75000 0.46257 0.16484 1.00000
  Te6 Te 0.25000 0.53743 0.83516 1.00000
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