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RbDySnTe3

Alexandria ALEX

Alex-ID: agm005025035 · Space group: P2_1/m (#11)

Basic Information

Formula
RbDySnTe3
Alex-ID
agm005025035
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
480.53
ų
Cell a
4.4457
Å
Cell b
9.5715
Å
Cell c
11.9784
Å
α angle
109.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbDySnTe3
Rb
2.00 · 16.7%
Dy
2.00 · 16.7%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.0042
eV/atom
Corrected total energy
-50.0483
eV
Raw total energy
-50.0483
eV

Electronic Structure

Indirect band gap
0.8939
eV
Direct band gap
0.9107
eV
DOS at Fermi level
-0.0346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_406_spg11

Decomposition

RbDyTe2 SnTe

Computed at

2022-07-09 16:36:26.920800

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: agm005025035).

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 agm005025035
data_agm005025035
_cell_length_a     4.44572
_cell_length_b     9.57145
_cell_length_c     11.97845
_cell_angle_alpha  109.47877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.53327
_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 0.75000 0.77809 0.73303 1.00000
  Rb2 Rb 0.25000 0.22191 0.26697 1.00000
  Dy1 Dy 0.25000 0.63258 0.15498 1.00000
  Dy2 Dy 0.75000 0.36742 0.84502 1.00000
  Sn1 Sn 0.25000 0.13021 0.55725 1.00000
  Sn2 Sn 0.75000 0.86979 0.44275 1.00000
  Te1 Te 0.25000 0.65272 0.42262 1.00000
  Te2 Te 0.75000 0.87779 0.20516 1.00000
  Te3 Te 0.75000 0.39760 0.10769 1.00000
  Te4 Te 0.75000 0.34728 0.57738 1.00000
  Te5 Te 0.25000 0.60240 0.89231 1.00000
  Te6 Te 0.25000 0.12221 0.79484 1.00000
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