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Rb3Pr2SmTe6

Alexandria ALEX

Alex-ID: agm034502798 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Pr2SmTe6
Alex-ID
agm034502798
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
483.01
ų
Cell a
11.1398
Å
Cell b
11.1398
Å
Cell c
10.1225
Å
α angle
70.61
°
β angle
109.39
°
γ angle
155.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pr2SmTe6
Rb
3.00 · 25.0%
Pr
2.00 · 16.7%
Sm
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.4069
eV/atom
Corrected total energy
-52.9266
eV
Raw total energy
-52.9266
eV

Electronic Structure

Indirect band gap
1.2991
eV
Direct band gap
1.4227
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Rb3Pr(SmTe3)2 RbPrTe2

Computed at

2024-11-30 02:34:36.351392

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: agm034502798).

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 agm034502798
data_agm034502798
_cell_length_a     11.13982
_cell_length_b     11.13982
_cell_length_c     10.12249
_cell_angle_alpha  70.60808
_cell_angle_beta   109.39192
_cell_angle_gamma  155.87066
_cell_volume       483.00923
_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 0.50000 1.00000
  Rb2 Rb 0.83273 0.16727 0.16657 1.00000
  Rb3 Rb 0.16727 0.83273 0.83343 1.00000
  Pr1 Pr 0.83408 0.16592 0.66785 1.00000
  Pr2 Pr 0.16592 0.83408 0.33215 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.34494 0.65506 0.89498 1.00000
  Te2 Te 0.67633 0.32367 0.55945 1.00000
  Te3 Te 0.65506 0.34494 0.10502 1.00000
  Te4 Te 0.00867 0.99133 0.22083 1.00000
  Te5 Te 0.99133 0.00867 0.77917 1.00000
  Te6 Te 0.32367 0.67633 0.44055 1.00000
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