Rb9Mn2S7
Alexandria ALEXAlex-ID: agm007990896 · Space group: P2_13 (#198)
Basic Information
Formula
Rb9Mn2S7
Alex-ID
agm007990896
Elements
3
Sites
72
Space group
P2_13 (#198)
Crystal system
cubic
Volume
2,364.51
ų
Cell a
13.3223
Å
Cell b
13.3223
Å
Cell c
13.3223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb9Mn2S7
Rb
36.00 · 50.0%
Mn
8.00 · 11.1%
S
28.00 · 38.9%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-1.2306
eV/atom
Corrected total energy
-312.3630
eV
Raw total energy
-293.7861
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
54.8958
Total magnetisation
-3.0666
μB
Additional Information
Prototype ID
A2B7C9_0_spg205
Decomposition
Rb2MnS2 Rb3MnS3 Rb2S
Computed at
2024-08-05 05:44:45.907087
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: agm007990896).
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 agm007990896
data_agm007990896
_cell_length_a 13.32234
_cell_length_b 13.32234
_cell_length_c 13.32234
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2364.51254
_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 0.08456 0.54427 0.25259 1.00000
Rb2 Rb 0.41544 0.45573 0.75259 1.00000
Rb3 Rb 0.91544 0.04427 0.24741 1.00000
Rb4 Rb 0.25259 0.08456 0.54427 1.00000
Rb5 Rb 0.58456 0.95573 0.74741 1.00000
Rb6 Rb 0.75259 0.41544 0.45573 1.00000
Rb7 Rb 0.24741 0.91544 0.04427 1.00000
Rb8 Rb 0.74741 0.58456 0.95573 1.00000
Rb9 Rb 0.54427 0.25259 0.08456 1.00000
Rb10 Rb 0.04427 0.24741 0.91544 1.00000
Rb11 Rb 0.95573 0.74741 0.58456 1.00000
Rb12 Rb 0.45573 0.75259 0.41544 1.00000
Rb13 Rb 0.48613 0.48613 0.48613 1.00000
Rb14 Rb 0.01387 0.51387 0.98613 1.00000
Rb15 Rb 0.51387 0.98613 0.01387 1.00000
Rb16 Rb 0.98613 0.01387 0.51387 1.00000
Rb17 Rb 0.03838 0.28971 0.42237 1.00000
Rb18 Rb 0.46162 0.71029 0.92237 1.00000
Rb19 Rb 0.96162 0.78971 0.07763 1.00000
Rb20 Rb 0.42237 0.03838 0.28971 1.00000
Rb21 Rb 0.53838 0.21029 0.57763 1.00000
Rb22 Rb 0.92237 0.46162 0.71029 1.00000
Rb23 Rb 0.07763 0.96162 0.78971 1.00000
Rb24 Rb 0.57763 0.53838 0.21029 1.00000
Rb25 Rb 0.28971 0.42237 0.03838 1.00000
Rb26 Rb 0.78971 0.07763 0.96162 1.00000
Rb27 Rb 0.21029 0.57763 0.53838 1.00000
Rb28 Rb 0.71029 0.92237 0.46162 1.00000
Rb29 Rb 0.66310 0.66310 0.66310 1.00000
Rb30 Rb 0.83690 0.33690 0.16310 1.00000
Rb31 Rb 0.33690 0.16310 0.83690 1.00000
Rb32 Rb 0.16310 0.83690 0.33690 1.00000
Rb33 Rb 0.30813 0.30813 0.30813 1.00000
Rb34 Rb 0.19187 0.69187 0.80813 1.00000
Rb35 Rb 0.69187 0.80813 0.19187 1.00000
Rb36 Rb 0.80813 0.19187 0.69187 1.00000
Mn1 Mn 0.14821 0.14821 0.14821 1.00000
Mn2 Mn 0.35179 0.85179 0.64821 1.00000
Mn3 Mn 0.85179 0.64821 0.35179 1.00000
Mn4 Mn 0.64821 0.35179 0.85179 1.00000
Mn5 Mn 0.82329 0.82329 0.82329 1.00000
Mn6 Mn 0.67671 0.17671 0.32329 1.00000
Mn7 Mn 0.17671 0.32329 0.67671 1.00000
Mn8 Mn 0.32329 0.67671 0.17671 1.00000
S1 S 0.08569 0.31154 0.16098 1.00000
S2 S 0.41431 0.68846 0.66098 1.00000
S3 S 0.91431 0.81154 0.33902 1.00000
S4 S 0.16098 0.08569 0.31154 1.00000
S5 S 0.58569 0.18846 0.83902 1.00000
S6 S 0.66098 0.41431 0.68846 1.00000
S7 S 0.33902 0.91431 0.81154 1.00000
S8 S 0.83902 0.58569 0.18846 1.00000
S9 S 0.31154 0.16098 0.08569 1.00000
S10 S 0.81154 0.33902 0.91431 1.00000
S11 S 0.18846 0.83902 0.58569 1.00000
S12 S 0.68846 0.66098 0.41431 1.00000
S13 S 0.04341 0.04341 0.04341 1.00000
S14 S 0.45659 0.95659 0.54341 1.00000
S15 S 0.95659 0.54341 0.45659 1.00000
S16 S 0.54341 0.45659 0.95659 1.00000
S17 S 0.06316 0.19307 0.67145 1.00000
S18 S 0.43684 0.80693 0.17145 1.00000
S19 S 0.93684 0.69307 0.82855 1.00000
S20 S 0.67145 0.06316 0.19307 1.00000
S21 S 0.56316 0.30693 0.32855 1.00000
S22 S 0.17145 0.43684 0.80693 1.00000
S23 S 0.82855 0.93684 0.69307 1.00000
S24 S 0.32855 0.56316 0.30693 1.00000
S25 S 0.19307 0.67145 0.06316 1.00000
S26 S 0.69307 0.82855 0.93684 1.00000
S27 S 0.30693 0.32855 0.56316 1.00000
S28 S 0.80693 0.17145 0.43684 1.00000
