Rb3Y7Te12
Alexandria ALEXAlex-ID: agm008201501 · Space group: Pmn2_1 (#31)
Basic Information
Formula
Rb3Y7Te12
Alex-ID
agm008201501
Elements
3
Sites
44
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
1,682.73
ų
Cell a
4.4340
Å
Cell b
13.3392
Å
Cell c
28.4505
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Y7Te12
Rb
6.00 · 13.6%
Y
14.00 · 31.8%
Te
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0010
eV/atom
Formation energy
-1.4207
eV/atom
Corrected total energy
-234.2003
eV
Raw total energy
-234.2003
eV
Electronic Structure
Indirect band gap
0.8144
eV
Direct band gap
0.8144
eV
DOS at Fermi level
-0.0771
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C12_13_spg31
Decomposition
RbY3Te5 RbYTe2
Computed at
2025-02-28 17:51:00
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: agm008201501).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008201501
data_agm008201501
_cell_length_a 4.43399
_cell_length_b 13.33918
_cell_length_c 28.45050
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1682.72918
_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 0.00000 0.53098 0.12489 1.00000
Rb2 Rb 0.00000 0.96306 0.86829 1.00000
Rb3 Rb 0.50000 0.03694 0.36829 1.00000
Rb4 Rb 0.50000 0.46902 0.62489 1.00000
Rb5 Rb 0.00000 0.79773 0.48031 1.00000
Rb6 Rb 0.50000 0.20227 0.98031 1.00000
Y1 Y 0.00000 0.46696 0.41596 1.00000
Y2 Y 0.00000 0.02871 0.58514 1.00000
Y3 Y 0.50000 0.97129 0.08514 1.00000
Y4 Y 0.50000 0.53304 0.91596 1.00000
Y5 Y 0.50000 0.24529 0.49910 1.00000
Y6 Y 0.00000 0.75471 0.99910 1.00000
Y7 Y 0.00000 0.32830 0.81626 1.00000
Y8 Y 0.00000 0.17436 0.18283 1.00000
Y9 Y 0.50000 0.82564 0.68283 1.00000
Y10 Y 0.50000 0.67170 0.31626 1.00000
Y11 Y 0.00000 0.66345 0.78873 1.00000
Y12 Y 0.00000 0.83549 0.21042 1.00000
Y13 Y 0.50000 0.16451 0.71042 1.00000
Y14 Y 0.50000 0.33655 0.28873 1.00000
Te1 Te 0.00000 0.40309 0.51865 1.00000
Te2 Te 0.00000 0.08344 0.47987 1.00000
Te3 Te 0.50000 0.91656 0.97987 1.00000
Te4 Te 0.50000 0.59691 0.01865 1.00000
Te5 Te 0.00000 0.32025 0.70916 1.00000
Te6 Te 0.00000 0.18098 0.28970 1.00000
Te7 Te 0.50000 0.81902 0.78970 1.00000
Te8 Te 0.50000 0.67975 0.20916 1.00000
Te9 Te 0.00000 0.66796 0.68055 1.00000
Te10 Te 0.00000 0.83054 0.31982 1.00000
Te11 Te 0.50000 0.16946 0.81982 1.00000
Te12 Te 0.50000 0.33204 0.18055 1.00000
Te13 Te 0.00000 0.37320 0.92210 1.00000
Te14 Te 0.00000 0.13227 0.07740 1.00000
Te15 Te 0.50000 0.86773 0.57740 1.00000
Te16 Te 0.50000 0.62680 0.42210 1.00000
Te17 Te 0.00000 0.50243 0.30434 1.00000
Te18 Te 0.00000 0.99678 0.69597 1.00000
Te19 Te 0.50000 0.00322 0.19597 1.00000
Te20 Te 0.50000 0.49757 0.80434 1.00000
Te21 Te 0.00000 0.68942 0.89638 1.00000
Te22 Te 0.00000 0.81370 0.10270 1.00000
Te23 Te 0.50000 0.18630 0.60270 1.00000
Te24 Te 0.50000 0.31058 0.39638 1.00000
