Rb4Sn21Hg2
Alexandria ALEXAlex-ID: agm005238181 · Space group: Ama2 (#40)
Basic Information
Formula
Rb4Sn21Hg2
Alex-ID
agm005238181
Elements
3
Sites
54
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
1,929.15
ų
Cell a
12.4496
Å
Cell b
12.4496
Å
Cell c
12.4467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Sn21Hg2
Rb
8.00 · 14.8%
Sn
42.00 · 77.8%
Hg
4.00 · 7.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1669
eV/atom
Corrected total energy
-186.3144
eV
Raw total energy
-186.3144
eV
Electronic Structure
Indirect band gap
0.2814
eV
Direct band gap
0.2913
eV
DOS at Fermi level
2.2108
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C21_0_spg40
Decomposition
Rb4Sn21Hg2
Computed at
2023-04-19 19:54:58.515734
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: agm005238181).
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 agm005238181
data_agm005238181
_cell_length_a 12.44963
_cell_length_b 12.44963
_cell_length_c 12.44668
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.05925
_cell_volume 1929.15164
_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 0.49935 0.99933 0.25000 1.00000
Rb2 Rb 0.00067 0.50065 0.75000 1.00000
Rb3 Rb 0.01442 0.98558 0.50000 1.00000
Rb4 Rb 0.74137 0.51180 0.25000 1.00000
Rb5 Rb 0.48820 0.25863 0.75000 1.00000
Rb6 Rb 0.01442 0.98558 0.00000 1.00000
Rb7 Rb 0.25800 0.51259 0.25000 1.00000
Rb8 Rb 0.48741 0.74200 0.75000 1.00000
Sn1 Sn 0.61650 0.99980 0.55648 1.00000
Sn2 Sn 0.80753 0.11622 0.25000 1.00000
Sn3 Sn 0.49991 0.31407 0.36723 1.00000
Sn4 Sn 0.38095 0.00042 0.93535 1.00000
Sn5 Sn 0.18845 0.88099 0.25000 1.00000
Sn6 Sn 0.50002 0.68901 0.13214 1.00000
Sn7 Sn 0.19433 0.11705 0.25000 1.00000
Sn8 Sn 0.49991 0.31407 0.13277 1.00000
Sn9 Sn 0.81608 0.88181 0.25000 1.00000
Sn10 Sn 0.50002 0.68901 0.36786 1.00000
Sn11 Sn 0.38095 0.00042 0.56465 1.00000
Sn12 Sn 0.61650 0.99980 0.94352 1.00000
Sn13 Sn 0.68593 0.50009 0.63277 1.00000
Sn14 Sn 0.99958 0.61905 0.43535 1.00000
Sn15 Sn 0.88295 0.80567 0.75000 1.00000
Sn16 Sn 0.31099 0.49998 0.86786 1.00000
Sn17 Sn 0.00020 0.38350 0.05648 1.00000
Sn18 Sn 0.11819 0.18392 0.75000 1.00000
Sn19 Sn 0.99958 0.61905 0.06465 1.00000
Sn20 Sn 0.11901 0.81155 0.75000 1.00000
Sn21 Sn 0.00020 0.38350 0.44352 1.00000
Sn22 Sn 0.88378 0.19247 0.75000 1.00000
Sn23 Sn 0.68593 0.50009 0.86723 1.00000
Sn24 Sn 0.31099 0.49998 0.63214 1.00000
Sn25 Sn 0.68225 0.18549 0.43281 1.00000
Sn26 Sn 0.31814 0.81850 0.06678 1.00000
Sn27 Sn 0.31927 0.18389 0.06549 1.00000
Sn28 Sn 0.68449 0.81676 0.43090 1.00000
Sn29 Sn 0.31814 0.81850 0.43322 1.00000
Sn30 Sn 0.68225 0.18549 0.06719 1.00000
Sn31 Sn 0.68449 0.81676 0.06910 1.00000
Sn32 Sn 0.31927 0.18389 0.43451 1.00000
Sn33 Sn 0.81611 0.68073 0.56549 1.00000
Sn34 Sn 0.18324 0.31551 0.93090 1.00000
Sn35 Sn 0.18150 0.68186 0.93322 1.00000
Sn36 Sn 0.81451 0.31775 0.56719 1.00000
Sn37 Sn 0.81451 0.31775 0.93281 1.00000
Sn38 Sn 0.18150 0.68186 0.56678 1.00000
Sn39 Sn 0.18324 0.31551 0.56910 1.00000
Sn40 Sn 0.81611 0.68073 0.93451 1.00000
Sn41 Sn 0.74987 0.99971 0.75000 1.00000
Sn42 Sn 0.00029 0.25013 0.25000 1.00000
Hg1 Hg 0.49875 0.50125 0.50000 1.00000
Hg2 Hg 0.24914 0.99810 0.75000 1.00000
Hg3 Hg 0.00190 0.75086 0.25000 1.00000
Hg4 Hg 0.49875 0.50125 0.00000 1.00000
