Rb4Ba2SnSb4
Alexandria ALEXAlex-ID: agm020021510 · Space group: P6_3cm (#185)
Basic Information
Formula
Rb4Ba2SnSb4
Alex-ID
agm020021510
Elements
4
Sites
66
Space group
P6_3cm (#185)
Crystal system
hexagonal
Volume
2,977.27
ų
Cell a
20.1088
Å
Cell b
20.1088
Å
Cell c
8.5017
Å
α angle
89.98
°
β angle
90.02
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4Ba2SnSb4
Rb
24.00 · 36.4%
Ba
12.00 · 18.2%
Sn
6.00 · 9.1%
Sb
24.00 · 36.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6270
eV/atom
Corrected total energy
-210.6296
eV
Raw total energy
-210.6296
eV
Electronic Structure
Indirect band gap
0.3995
eV
Direct band gap
0.3995
eV
DOS at Fermi level
-1.0963
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D4_12_spg185
Decomposition
Rb8SnSb4 RbSnSb RbSn BaSb
Computed at
2025-02-04 05:54:27
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: agm020021510).
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 agm020021510
data_agm020021510
_cell_length_a 20.10883
_cell_length_b 20.10883
_cell_length_c 8.50168
_cell_angle_alpha 89.97920
_cell_angle_beta 90.02080
_cell_angle_gamma 119.99791
_cell_volume 2977.26977
_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 0.47914 0.81942 0.18389 1.00000
Rb2 Rb 0.52072 0.18064 0.68420 1.00000
Rb3 Rb 0.13341 0.00007 0.70110 1.00000
Rb4 Rb 0.81936 0.47928 0.18420 1.00000
Rb5 Rb 0.81938 0.34029 0.68350 1.00000
Rb6 Rb 0.99992 0.13326 0.70167 1.00000
Rb7 Rb 0.65980 0.47909 0.68449 1.00000
Rb8 Rb 0.65971 0.18062 0.18350 1.00000
Rb9 Rb 0.13326 0.13341 0.20135 1.00000
Rb10 Rb 0.99993 0.86659 0.20110 1.00000
Rb11 Rb 0.47253 0.00001 0.38362 1.00000
Rb12 Rb 0.52091 0.34020 0.18449 1.00000
Rb13 Rb 0.86674 0.00008 0.20167 1.00000
Rb14 Rb 0.99994 0.47265 0.38318 1.00000
Rb15 Rb 0.52735 0.00006 0.88318 1.00000
Rb16 Rb 0.99999 0.52747 0.88362 1.00000
Rb17 Rb 0.52738 0.52742 0.38324 1.00000
Rb18 Rb 0.18058 0.52086 0.68389 1.00000
Rb19 Rb 0.18073 0.65988 0.18484 1.00000
Rb20 Rb 0.86659 0.86674 0.70135 1.00000
Rb21 Rb 0.47922 0.65981 0.68350 1.00000
Rb22 Rb 0.47258 0.47262 0.88324 1.00000
Rb23 Rb 0.34019 0.52078 0.18350 1.00000
Rb24 Rb 0.34012 0.81927 0.68484 1.00000
Ba1 Ba 0.67080 0.85579 0.88216 1.00000
Ba2 Ba 0.81507 0.67089 0.38242 1.00000
Ba3 Ba 0.32911 0.18493 0.88242 1.00000
Ba4 Ba 0.67078 0.81517 0.38205 1.00000
Ba5 Ba 0.85564 0.18492 0.38195 1.00000
Ba6 Ba 0.18484 0.85576 0.38264 1.00000
Ba7 Ba 0.85566 0.67087 0.88238 1.00000
Ba8 Ba 0.14421 0.32920 0.38216 1.00000
Ba9 Ba 0.14424 0.81516 0.88264 1.00000
Ba10 Ba 0.32913 0.14434 0.38238 1.00000
Ba11 Ba 0.18483 0.32922 0.88205 1.00000
Ba12 Ba 0.81508 0.14436 0.88195 1.00000
Sn1 Sn 0.66833 0.00005 0.50288 1.00000
Sn2 Sn 0.33159 0.33168 0.50308 1.00000
Sn3 Sn 0.66832 0.66841 0.00308 1.00000
Sn4 Sn 0.33159 0.00004 0.00344 1.00000
Sn5 Sn 0.99995 0.33167 0.00288 1.00000
Sn6 Sn 0.99996 0.66841 0.50344 1.00000
Sb1 Sb 0.19548 0.00004 0.11579 1.00000
Sb2 Sb 0.99999 0.68259 0.16118 1.00000
Sb3 Sb 0.46200 0.32086 0.60596 1.00000
Sb4 Sb 0.99994 0.19559 0.11553 1.00000
Sb5 Sb 0.85872 0.53797 0.60607 1.00000
Sb6 Sb 0.67909 0.14130 0.60549 1.00000
Sb7 Sb 0.68270 0.00005 0.16066 1.00000
Sb8 Sb 0.80441 0.00006 0.61553 1.00000
Sb9 Sb 0.68261 0.68266 0.66084 1.00000
Sb10 Sb 0.14120 0.67923 0.60628 1.00000
Sb11 Sb 0.32079 0.46214 0.60561 1.00000
Sb12 Sb 0.46203 0.14128 0.10607 1.00000
Sb13 Sb 0.14117 0.46212 0.10564 1.00000
Sb14 Sb 0.53786 0.67921 0.10561 1.00000
Sb15 Sb 0.99996 0.80452 0.61579 1.00000
Sb16 Sb 0.80441 0.80452 0.11563 1.00000
Sb17 Sb 0.99995 0.31730 0.66066 1.00000
Sb18 Sb 0.19548 0.19559 0.61563 1.00000
Sb19 Sb 0.67914 0.53800 0.10596 1.00000
Sb20 Sb 0.32077 0.85880 0.10628 1.00000
Sb21 Sb 0.31734 0.31739 0.16084 1.00000
Sb22 Sb 0.53788 0.85883 0.60564 1.00000
Sb23 Sb 0.31741 0.00001 0.66118 1.00000
Sb24 Sb 0.85870 0.32091 0.10549 1.00000
