RbZr2AsS10
Alexandria ALEXAlex-ID: agm021585481 · Space group: Pc (#7)
Basic Information
Formula
RbZr2AsS10
Alex-ID
agm021585481
Elements
4
Sites
56
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,605.86
ų
Cell a
7.6090
Å
Cell b
13.0598
Å
Cell c
16.3940
Å
α angle
90.01
°
β angle
89.99
°
γ angle
99.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbZr2AsS10
Rb
4.00 · 7.1%
Zr
8.00 · 14.3%
As
4.00 · 7.1%
S
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0250
eV/atom
Formation energy
-1.3151
eV/atom
Corrected total energy
-329.5944
eV
Raw total energy
-303.0560
eV
Electronic Structure
Indirect band gap
1.0716
eV
Direct band gap
1.0716
eV
DOS at Fermi level
-0.1145
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D10_56_spg7
Decomposition
RbS3 RbS7 Rb3As7S12 ZrS3
Computed at
2025-02-28 19:08:26.156624
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: agm021585481).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm021585481
data_agm021585481
_cell_length_a 7.60904
_cell_length_b 13.05984
_cell_length_c 16.39398
_cell_angle_alpha 90.00702
_cell_angle_beta 89.98987
_cell_angle_gamma 99.69180
_cell_volume 1605.86450
_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 0.87763 0.67509 0.25002 1.00000
Rb2 Rb 0.37767 0.17518 0.74999 1.00000
Rb3 Rb 0.36038 0.19399 0.24609 1.00000
Rb4 Rb 0.86104 0.69428 0.75389 1.00000
Zr1 Zr 0.67161 0.93886 0.03657 1.00000
Zr2 Zr 0.17164 0.43883 0.96346 1.00000
Zr3 Zr 0.39949 0.67172 0.03108 1.00000
Zr4 Zr 0.89957 0.17172 0.96896 1.00000
Zr5 Zr 0.64414 0.94260 0.53330 1.00000
Zr6 Zr 0.14386 0.44268 0.46662 1.00000
Zr7 Zr 0.37411 0.67497 0.53523 1.00000
Zr8 Zr 0.87395 0.17500 0.46473 1.00000
As1 As 0.41904 0.83318 0.20302 1.00000
As2 As 0.91926 0.33306 0.79699 1.00000
As3 As 0.39755 0.84220 0.70331 1.00000
As4 As 0.89670 0.34234 0.29676 1.00000
S1 S 0.46384 0.48434 0.05525 1.00000
S2 S 0.96396 0.98432 0.94483 1.00000
S3 S 0.73809 0.75065 0.01958 1.00000
S4 S 0.23816 0.25064 0.98049 1.00000
S5 S 0.99788 0.02773 0.06607 1.00000
S6 S 0.49796 0.52771 0.93403 1.00000
S7 S 0.47185 0.52965 0.44008 1.00000
S8 S 0.97210 0.02965 0.55965 1.00000
S9 S 0.71134 0.75429 0.52126 1.00000
S10 S 0.21120 0.25439 0.47848 1.00000
S11 S 0.93306 0.98635 0.43858 1.00000
S12 S 0.43305 0.48627 0.56114 1.00000
S13 S 0.69258 0.92057 0.19648 1.00000
S14 S 0.19279 0.42048 0.80356 1.00000
S15 S 0.08985 0.29468 0.07790 1.00000
S16 S 0.58990 0.79467 0.92214 1.00000
S17 S 0.66951 0.93095 0.69411 1.00000
S18 S 0.16862 0.43120 0.30578 1.00000
S19 S 0.55938 0.79428 0.42307 1.00000
S20 S 0.05944 0.29428 0.57682 1.00000
S21 S 0.42178 0.66501 0.19286 1.00000
S22 S 0.92198 0.16490 0.80718 1.00000
S23 S 0.89797 0.17372 0.30265 1.00000
S24 S 0.39860 0.67356 0.69729 1.00000
S25 S 0.62075 0.14010 0.06168 1.00000
S26 S 0.12077 0.64003 0.93834 1.00000
S27 S 0.33505 0.85904 0.07244 1.00000
S28 S 0.83511 0.35899 0.92756 1.00000
S29 S 0.05698 0.57587 0.05357 1.00000
S30 S 0.55711 0.07590 0.94645 1.00000
S31 S 0.09478 0.64458 0.44393 1.00000
S32 S 0.59481 0.14443 0.55622 1.00000
S33 S 0.30880 0.86354 0.57296 1.00000
S34 S 0.80840 0.36356 0.42723 1.00000
S35 S 0.02927 0.57837 0.55838 1.00000
S36 S 0.52919 0.07830 0.44175 1.00000
S37 S 0.25283 0.87937 0.29431 1.00000
S38 S 0.75323 0.37917 0.70563 1.00000
S39 S 0.23682 0.89219 0.79538 1.00000
S40 S 0.73563 0.39229 0.20487 1.00000
