RbSnSb(AsSe3)2
Alexandria ALEXAlex-ID: agm010897569 · Space group: P2_1/c (#14)
Basic Information
Formula
RbSnSb(AsSe3)2
Alex-ID
agm010897569
Elements
5
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,364.02
ų
Cell a
6.4040
Å
Cell b
25.7582
Å
Cell c
8.8439
Å
α angle
90.00
°
β angle
110.77
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbSnSb(AsSe3)2
Rb
4.00 · 9.1%
Sn
4.00 · 9.1%
Sb
4.00 · 9.1%
As
8.00 · 18.2%
Se
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0111
eV/atom
Formation energy
-0.3975
eV/atom
Corrected total energy
-174.8326
eV
Raw total energy
-174.8326
eV
Electronic Structure
Indirect band gap
1.0899
eV
Direct band gap
1.1113
eV
DOS at Fermi level
-0.0580
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E6_18_spg14
Decomposition
Rb3Sb(AsSe2)6 Sb2Se3 SnSe
Computed at
2024-12-17 05:57:05
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: agm010897569).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010897569
data_agm010897569
_cell_length_a 6.40403
_cell_length_b 25.75816
_cell_length_c 8.84386
_cell_angle_alpha 90.00000
_cell_angle_beta 110.77274
_cell_angle_gamma 90.00000
_cell_volume 1364.01516
_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 0.23117 0.06162 0.39350 1.00000
Rb2 Rb 0.76883 0.93838 0.60650 1.00000
Rb3 Rb 0.76883 0.56162 0.10650 1.00000
Rb4 Rb 0.23117 0.43838 0.89350 1.00000
Sn1 Sn 0.36776 0.25713 0.44603 1.00000
Sn2 Sn 0.63224 0.74287 0.55397 1.00000
Sn3 Sn 0.63224 0.75713 0.05398 1.00000
Sn4 Sn 0.36776 0.24287 0.94603 1.00000
Sb1 Sb 0.46112 0.42764 0.46850 1.00000
Sb2 Sb 0.53888 0.57236 0.53150 1.00000
Sb3 Sb 0.53888 0.92764 0.03150 1.00000
Sb4 Sb 0.46112 0.07236 0.96850 1.00000
As1 As 0.81327 0.33888 0.29574 1.00000
As2 As 0.18673 0.66112 0.70426 1.00000
As3 As 0.18673 0.83888 0.20426 1.00000
As4 As 0.81327 0.16112 0.79574 1.00000
As5 As 0.82008 0.17343 0.38053 1.00000
As6 As 0.17992 0.82657 0.61947 1.00000
As7 As 0.17992 0.67343 0.11947 1.00000
As8 As 0.82008 0.32657 0.88053 1.00000
Se1 Se 0.37038 0.51089 0.26933 1.00000
Se2 Se 0.62962 0.48911 0.73067 1.00000
Se3 Se 0.62962 0.01089 0.23067 1.00000
Se4 Se 0.37038 0.98911 0.76933 1.00000
Se5 Se 0.40983 0.33490 0.21362 1.00000
Se6 Se 0.59017 0.66510 0.78638 1.00000
Se7 Se 0.59017 0.83490 0.28638 1.00000
Se8 Se 0.40983 0.16510 0.71362 1.00000
Se9 Se 0.43187 0.16926 0.20782 1.00000
Se10 Se 0.56813 0.83074 0.79218 1.00000
Se11 Se 0.56813 0.66926 0.29218 1.00000
Se12 Se 0.43187 0.33074 0.70782 1.00000
Se13 Se 0.82759 0.25175 0.05326 1.00000
Se14 Se 0.17241 0.74825 0.94674 1.00000
Se15 Se 0.17241 0.75175 0.44674 1.00000
Se16 Se 0.82759 0.24825 0.55326 1.00000
Se17 Se 0.12565 0.58763 0.50935 1.00000
Se18 Se 0.87435 0.41237 0.49065 1.00000
Se19 Se 0.87435 0.08763 0.99065 1.00000
Se20 Se 0.12565 0.91237 0.00935 1.00000
Se21 Se 0.82433 0.39715 0.07411 1.00000
Se22 Se 0.17567 0.60285 0.92589 1.00000
Se23 Se 0.17567 0.89715 0.42589 1.00000
Se24 Se 0.82433 0.10285 0.57411 1.00000
