Rb4BaHf6S20O
Alexandria ALEXAlex-ID: agm010797040 · Space group: Fdd2 (#43)
Basic Information
Formula
Rb4BaHf6S20O
Alex-ID
agm010797040
Elements
5
Sites
64
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
1,656.41
ų
Cell a
18.9540
Å
Cell b
18.0944
Å
Cell c
10.0984
Å
α angle
78.94
°
β angle
69.54
°
γ angle
31.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb4BaHf6S20O
Rb
8.00 · 12.5%
Ba
2.00 · 3.1%
Hf
12.00 · 18.8%
S
40.00 · 62.5%
O
2.00 · 3.1%
Energy & Stability
Energy above hull
0.0035
eV/atom
Formation energy
-1.8453
eV/atom
Corrected total energy
-424.1393
eV
Raw total energy
-396.1964
eV
Electronic Structure
Indirect band gap
1.9490
eV
Direct band gap
1.9565
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D6E20_1_spg43
Decomposition
BaHfS3 Rb4Hf3S14 HfS2 HfO2
Computed at
2024-07-05 17:44:07.438618
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: agm010797040).
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 agm010797040
data_agm010797040
_cell_length_a 18.95398
_cell_length_b 18.09438
_cell_length_c 10.09840
_cell_angle_alpha 78.93610
_cell_angle_beta 69.53808
_cell_angle_gamma 31.52583
_cell_volume 1656.40933
_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 0.70879 0.70879 0.29121 1.00000
Rb2 Rb 0.04135 0.04135 0.95865 1.00000
Rb3 Rb 0.29135 0.29135 0.20865 1.00000
Rb4 Rb 0.95879 0.95879 0.54121 1.00000
Rb5 Rb 0.87428 0.87428 0.12572 1.00000
Rb6 Rb 0.12428 0.12428 0.37572 1.00000
Rb7 Rb 0.54374 0.54374 0.45626 1.00000
Rb8 Rb 0.79374 0.79374 0.70626 1.00000
Ba1 Ba 0.20944 0.20944 0.79056 1.00000
Ba2 Ba 0.45944 0.45944 0.04056 1.00000
Hf1 Hf 0.22510 0.52519 0.47603 1.00000
Hf2 Hf 0.52519 0.22510 0.77367 1.00000
Hf3 Hf 0.77397 0.47633 0.02490 1.00000
Hf4 Hf 0.47633 0.77397 0.72481 1.00000
Hf5 Hf 0.18175 0.46796 0.82024 1.00000
Hf6 Hf 0.28121 0.56951 0.71885 1.00000
Hf7 Hf 0.56951 0.28121 0.43042 1.00000
Hf8 Hf 0.46796 0.18175 0.53005 1.00000
Hf9 Hf 0.81958 0.53115 0.68049 1.00000
Hf10 Hf 0.71995 0.42976 0.78204 1.00000
Hf11 Hf 0.42976 0.71995 0.06825 1.00000
Hf12 Hf 0.53115 0.81958 0.96879 1.00000
S1 S 0.27675 0.46877 0.94697 1.00000
S2 S 0.05874 0.69620 0.72214 1.00000
S3 S 0.69620 0.05874 0.52292 1.00000
S4 S 0.46877 0.27675 0.30751 1.00000
S5 S 0.72708 0.52786 0.55380 1.00000
S6 S 0.94249 0.30303 0.78123 1.00000
S7 S 0.30303 0.94249 0.97325 1.00000
S8 S 0.52786 0.72708 0.19126 1.00000
S9 S 0.07542 0.44952 0.01863 1.00000
S10 S 0.20463 0.76856 0.71102 1.00000
S11 S 0.76856 0.20463 0.31578 1.00000
S12 S 0.44952 0.07542 0.45644 1.00000
S13 S 0.93422 0.53898 0.48144 1.00000
S14 S 0.79356 0.23137 0.80048 1.00000
S15 S 0.23137 0.79356 0.17458 1.00000
S16 S 0.53898 0.93422 0.04537 1.00000
S17 S 0.06172 0.62910 0.36324 1.00000
S18 S 0.68567 0.12809 0.88800 1.00000
S19 S 0.12809 0.68567 0.29823 1.00000
S20 S 0.62910 0.06172 0.94593 1.00000
S21 S 0.95177 0.36200 0.12191 1.00000
S22 S 0.30407 0.88676 0.62090 1.00000
S23 S 0.88676 0.30407 0.18828 1.00000
S24 S 0.36200 0.95177 0.56433 1.00000
S25 S 0.41647 0.18503 0.79548 1.00000
S26 S 0.35050 0.54745 0.43611 1.00000
S27 S 0.54745 0.35050 0.66594 1.00000
S28 S 0.18503 0.41647 0.60302 1.00000
S29 S 0.58406 0.81389 0.70255 1.00000
S30 S 0.64698 0.45452 0.06497 1.00000
S31 S 0.45452 0.64698 0.83353 1.00000
S32 S 0.81389 0.58406 0.89950 1.00000
S33 S 0.92770 0.65967 0.98865 1.00000
S34 S 0.17639 0.73326 0.91923 1.00000
S35 S 0.73326 0.17639 0.17112 1.00000
S36 S 0.65967 0.92770 0.42398 1.00000
S37 S 0.07888 0.33077 0.51674 1.00000
S38 S 0.82602 0.26135 0.59033 1.00000
S39 S 0.26135 0.82602 0.32230 1.00000
S40 S 0.33077 0.07888 0.07361 1.00000
O1 O 0.37495 0.37495 0.62505 1.00000
O2 O 0.62495 0.62495 0.87505 1.00000
