Rb3Ta2AgS12
Alexandria ALEXAlex-ID: agm032303387 · Space group: P2_1/c (#14)
Basic Information
Formula
Rb3Ta2AgS12
Alex-ID
agm032303387
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,045.64
ų
Cell a
9.6035
Å
Cell b
13.8380
Å
Cell c
15.4543
Å
α angle
90.00
°
β angle
95.10
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ta2AgS12
Rb
12.00 · 16.7%
Ta
8.00 · 11.1%
Ag
4.00 · 5.6%
S
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0121
eV/atom
Formation energy
-1.2155
eV/atom
Corrected total energy
-403.4689
eV
Raw total energy
-371.6228
eV
Electronic Structure
Indirect band gap
1.7306
eV
Direct band gap
1.7634
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D12_43_spg14
Decomposition
Rb6Ta4S25 AgS9 Rb3Ta2Ag3S8
Computed at
2025-02-12 10:08:23.564731
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: agm032303387).
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 agm032303387
data_agm032303387
_cell_length_a 9.60348
_cell_length_b 13.83804
_cell_length_c 15.45435
_cell_angle_alpha 90.00031
_cell_angle_beta 95.10329
_cell_angle_gamma 89.99856
_cell_volume 2045.63787
_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 0.06124 0.42158 0.70862 1.00000
Rb2 Rb 0.56103 0.07846 0.20866 1.00000
Rb3 Rb 0.93886 0.57841 0.29136 1.00000
Rb4 Rb 0.43896 0.92155 0.79136 1.00000
Rb5 Rb 0.21302 0.10174 0.50210 1.00000
Rb6 Rb 0.49615 0.60519 0.66932 1.00000
Rb7 Rb 0.99609 0.89483 0.16934 1.00000
Rb8 Rb 0.28696 0.60181 0.99793 1.00000
Rb9 Rb 0.50387 0.39482 0.33069 1.00000
Rb10 Rb 0.00392 0.10518 0.83067 1.00000
Rb11 Rb 0.78694 0.89825 0.49791 1.00000
Rb12 Rb 0.71306 0.39820 0.00207 1.00000
Ta1 Ta 0.97355 0.22106 0.26482 1.00000
Ta2 Ta 0.47352 0.27887 0.76482 1.00000
Ta3 Ta 0.36075 0.77502 0.42652 1.00000
Ta4 Ta 0.02645 0.77895 0.73518 1.00000
Ta5 Ta 0.86081 0.72504 0.92654 1.00000
Ta6 Ta 0.13923 0.27496 0.07346 1.00000
Ta7 Ta 0.52644 0.72111 0.23517 1.00000
Ta8 Ta 0.63921 0.22497 0.57347 1.00000
Ag1 Ag 0.27597 0.34077 0.90970 1.00000
Ag2 Ag 0.72408 0.65925 0.09033 1.00000
Ag3 Ag 0.77593 0.15917 0.40966 1.00000
Ag4 Ag 0.22409 0.84082 0.59035 1.00000
S1 S 0.78147 0.81245 0.76352 1.00000
S2 S 0.19112 0.27352 0.34477 1.00000
S3 S 0.25929 0.22073 0.69338 1.00000
S4 S 0.74070 0.77921 0.30663 1.00000
S5 S 0.52092 0.11583 0.66751 1.00000
S6 S 0.47908 0.88417 0.33251 1.00000
S7 S 0.55540 0.66289 0.39617 1.00000
S8 S 0.28143 0.68763 0.26345 1.00000
S9 S 0.73163 0.08113 0.65254 1.00000
S10 S 0.69109 0.22641 0.84475 1.00000
S11 S 0.53424 0.17128 0.44177 1.00000
S12 S 0.75930 0.27915 0.19336 1.00000
S13 S 0.03779 0.64384 0.50923 1.00000
S14 S 0.80888 0.72647 0.65524 1.00000
S15 S 0.07151 0.93067 0.67770 1.00000
S16 S 0.21851 0.18753 0.23650 1.00000
S17 S 0.30892 0.77365 0.15522 1.00000
S18 S 0.94454 0.16285 0.10383 1.00000
S19 S 0.89963 0.23511 0.55893 1.00000
S20 S 0.42842 0.43061 0.82226 1.00000
S21 S 0.02093 0.38411 0.16750 1.00000
S22 S 0.46576 0.82868 0.55821 1.00000
S23 S 0.96213 0.35621 0.49076 1.00000
S24 S 0.46219 0.14373 0.99076 1.00000
S25 S 0.86868 0.90073 0.93893 1.00000
S26 S 0.23163 0.41880 0.15253 1.00000
S27 S 0.60036 0.73519 0.94106 1.00000
S28 S 0.97910 0.61588 0.83251 1.00000
S29 S 0.92849 0.06934 0.32229 1.00000
S30 S 0.36376 0.15693 0.86270 1.00000
S31 S 0.13141 0.09926 0.06110 1.00000
S32 S 0.44451 0.33707 0.60381 1.00000
S33 S 0.39967 0.26482 0.05895 1.00000
S34 S 0.57152 0.56939 0.17769 1.00000
S35 S 0.03426 0.32864 0.94178 1.00000
S36 S 0.63132 0.40066 0.56104 1.00000
S37 S 0.86376 0.34300 0.36269 1.00000
S38 S 0.53788 0.85629 0.00926 1.00000
S39 S 0.13621 0.65702 0.63729 1.00000
S40 S 0.10033 0.76492 0.44105 1.00000
S41 S 0.05551 0.83713 0.89618 1.00000
S42 S 0.76841 0.58118 0.84748 1.00000
S43 S 0.26838 0.91888 0.34746 1.00000
S44 S 0.36856 0.59933 0.43893 1.00000
S45 S 0.24069 0.72078 0.80661 1.00000
S46 S 0.96579 0.67136 0.05824 1.00000
S47 S 0.63627 0.84305 0.13733 1.00000
S48 S 0.71850 0.31243 0.73651 1.00000
