RbPt3S3O14
Alexandria ALEXAlex-ID: agm010839072 · Space group: R-3 (#148)
Basic Information
Formula
RbPt3S3O14
Alex-ID
agm010839072
Elements
4
Sites
84
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,298.14
ų
Cell a
12.1610
Å
Cell b
12.1727
Å
Cell c
12.1677
Å
α angle
60.76
°
β angle
60.88
°
γ angle
60.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbPt3S3O14
Rb
4.00 · 4.8%
Pt
12.00 · 14.3%
S
12.00 · 14.3%
O
56.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6482
eV/atom
Corrected total energy
-541.9967
eV
Raw total energy
-494.7069
eV
Electronic Structure
Indirect band gap
1.2173
eV
Direct band gap
1.2204
eV
DOS at Fermi level
-0.0375
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C3D14_1_spg148
Decomposition
RbPt3S3O14
Computed at
2025-02-25 16:54:47.333782
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: agm010839072).
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 agm010839072
data_agm010839072
_cell_length_a 12.16104
_cell_length_b 12.17275
_cell_length_c 12.16775
_cell_angle_alpha 60.76016
_cell_angle_beta 60.87660
_cell_angle_gamma 60.92066
_cell_volume 1298.13906
_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 0.40126 0.39923 0.39948 1.00000
Rb2 Rb 0.59869 0.60072 0.60062 1.00000
Rb3 Rb 0.20441 0.20442 0.20456 1.00000
Rb4 Rb 0.79559 0.79560 0.79543 1.00000
Pt1 Pt 0.75312 0.19583 0.14249 1.00000
Pt2 Pt 0.14260 0.75279 0.19659 1.00000
Pt3 Pt 0.98745 0.03876 0.73371 1.00000
Pt4 Pt 0.24688 0.80418 0.85749 1.00000
Pt5 Pt 0.85738 0.24720 0.80340 1.00000
Pt6 Pt 0.80370 0.85691 0.24744 1.00000
Pt7 Pt 0.03818 0.73389 0.98801 1.00000
Pt8 Pt 0.19628 0.14308 0.75258 1.00000
Pt9 Pt 0.01253 0.96123 0.26629 1.00000
Pt10 Pt 0.26631 0.01257 0.96145 1.00000
Pt11 Pt 0.96183 0.26610 0.01199 1.00000
Pt12 Pt 0.73368 0.98742 0.03857 1.00000
S1 S 0.51814 0.06039 0.29089 1.00000
S2 S 0.69056 0.16466 0.74607 1.00000
S3 S 0.48185 0.93963 0.70912 1.00000
S4 S 0.30945 0.83534 0.25390 1.00000
S5 S 0.16410 0.74684 0.69095 1.00000
S6 S 0.29042 0.51831 0.06165 1.00000
S7 S 0.83591 0.25317 0.30904 1.00000
S8 S 0.93890 0.70876 0.48249 1.00000
S9 S 0.74600 0.69038 0.16506 1.00000
S10 S 0.70961 0.48170 0.93834 1.00000
S11 S 0.25400 0.30961 0.83494 1.00000
S12 S 0.06110 0.29123 0.51752 1.00000
O1 O 0.36887 0.38076 0.07710 1.00000
O2 O 0.07935 0.68157 0.83121 1.00000
O3 O 0.91959 0.11246 0.36155 1.00000
O4 O 0.63818 0.08079 0.88698 1.00000
O5 O 0.23931 0.84237 0.00568 1.00000
O6 O 0.60662 0.21085 0.67091 1.00000
O7 O 0.84232 0.00510 0.23944 1.00000
O8 O 0.70507 0.28289 0.74638 1.00000
O9 O 0.07164 0.64113 0.39323 1.00000
O10 O 0.54240 0.05926 0.15568 1.00000
O11 O 0.67082 0.60639 0.21137 1.00000
O12 O 0.82782 0.72923 0.44538 1.00000
O13 O 0.84479 0.45743 0.93969 1.00000
O14 O 0.25336 0.29543 0.71668 1.00000
O15 O 0.38055 0.07550 0.36948 1.00000
O16 O 0.28237 0.74751 0.70523 1.00000
O17 O 0.71764 0.25255 0.29471 1.00000
O18 O 0.15524 0.54258 0.06030 1.00000
O19 O 0.31891 0.16949 0.91999 1.00000
O20 O 0.39263 0.07255 0.64115 1.00000
O21 O 0.36185 0.91921 0.11299 1.00000
O22 O 0.15768 0.99488 0.76054 1.00000
O23 O 0.88668 0.63820 0.08137 1.00000
O24 O 0.07640 0.36983 0.37974 1.00000
O25 O 0.44450 0.82871 0.72970 1.00000
O26 O 0.55550 0.17131 0.27030 1.00000
O27 O 0.92071 0.31840 0.16879 1.00000
O28 O 0.91105 0.91133 0.91143 1.00000
O29 O 0.92363 0.63015 0.62027 1.00000
O30 O 0.99432 0.76049 0.15820 1.00000
O31 O 0.08894 0.08864 0.08859 1.00000
O32 O 0.32921 0.39359 0.78861 1.00000
O33 O 0.68109 0.83050 0.08002 1.00000
O34 O 0.92835 0.35886 0.60677 1.00000
O35 O 0.35824 0.60779 0.92858 1.00000
O36 O 0.08038 0.88752 0.63847 1.00000
O37 O 0.74662 0.70459 0.28332 1.00000
O38 O 0.94045 0.84391 0.45787 1.00000
O39 O 0.61944 0.92452 0.63053 1.00000
O40 O 0.39338 0.78914 0.32908 1.00000
O41 O 0.29492 0.71712 0.25359 1.00000
O42 O 0.64179 0.39223 0.07143 1.00000
O43 O 0.21016 0.67190 0.60711 1.00000
O44 O 0.16946 0.92004 0.31877 1.00000
O45 O 0.45759 0.94077 0.84433 1.00000
O46 O 0.76063 0.15765 0.99431 1.00000
O47 O 0.11334 0.36177 0.91864 1.00000
O48 O 0.78986 0.32812 0.39287 1.00000
O49 O 0.60735 0.92746 0.35886 1.00000
O50 O 0.72987 0.44467 0.82745 1.00000
O51 O 0.05956 0.15607 0.54213 1.00000
O52 O 0.63117 0.61925 0.92291 1.00000
O53 O 0.17216 0.27076 0.55466 1.00000
O54 O 0.27014 0.55532 0.17257 1.00000
O55 O 0.00566 0.23954 0.84179 1.00000
O56 O 0.83055 0.07998 0.68118 1.00000
