RbEr7S11
Alexandria ALEXAlex-ID: agm008296085 · Space group: Cmce (#64)
Basic Information
Formula
RbEr7S11
Alex-ID
agm008296085
Elements
3
Sites
76
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
2,013.50
ų
Cell a
10.3041
Å
Cell b
10.3041
Å
Cell c
19.1236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.41
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbEr7S11
Rb
4.00 · 5.3%
Er
28.00 · 36.8%
S
44.00 · 57.9%
Energy & Stability
Energy above hull
0.0049
eV/atom
Formation energy
-2.4241
eV/atom
Corrected total energy
-497.4684
eV
Raw total energy
-468.2762
eV
Electronic Structure
Indirect band gap
2.0858
eV
Direct band gap
2.1359
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB7C11_3_spg64
Decomposition
Rb3Er7S12 Er2S3
Computed at
2025-03-31 07:26:19.607450
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: agm008296085).
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 agm008296085
data_agm008296085
_cell_length_a 10.30408
_cell_length_b 10.30408
_cell_length_c 19.12363
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 97.40513
_cell_volume 2013.49781
_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 0.59011 0.59011 0.10453 1.00000
Rb2 Rb 0.40989 0.40989 0.89547 1.00000
Rb3 Rb 0.90989 0.90989 0.60453 1.00000
Rb4 Rb 0.09011 0.09011 0.39547 1.00000
Er1 Er 0.90273 0.90273 0.17533 1.00000
Er2 Er 0.09727 0.09727 0.82467 1.00000
Er3 Er 0.59727 0.59727 0.67533 1.00000
Er4 Er 0.40273 0.40273 0.32467 1.00000
Er5 Er 0.54674 0.80183 0.32634 1.00000
Er6 Er 0.19817 0.45326 0.67366 1.00000
Er7 Er 0.69817 0.95326 0.82634 1.00000
Er8 Er 0.04674 0.30183 0.17366 1.00000
Er9 Er 0.45326 0.19817 0.67366 1.00000
Er10 Er 0.80183 0.54674 0.32634 1.00000
Er11 Er 0.30183 0.04674 0.17366 1.00000
Er12 Er 0.95326 0.69817 0.82634 1.00000
Er13 Er 0.87705 0.12295 0.00000 1.00000
Er14 Er 0.37705 0.62295 0.50000 1.00000
Er15 Er 0.12295 0.87705 0.00000 1.00000
Er16 Er 0.62295 0.37705 0.50000 1.00000
Er17 Er 0.66389 0.17803 0.15878 1.00000
Er18 Er 0.82197 0.33611 0.84122 1.00000
Er19 Er 0.32197 0.83611 0.65878 1.00000
Er20 Er 0.16389 0.67803 0.34122 1.00000
Er21 Er 0.33611 0.82197 0.84122 1.00000
Er22 Er 0.17803 0.66389 0.15878 1.00000
Er23 Er 0.67803 0.16389 0.34122 1.00000
Er24 Er 0.83611 0.32197 0.65878 1.00000
Er25 Er 0.50000 0.00000 0.00000 1.00000
Er26 Er 0.00000 0.50000 0.00000 1.00000
Er27 Er 0.50000 0.00000 0.50000 1.00000
Er28 Er 0.00000 0.50000 0.50000 1.00000
S1 S 0.71292 0.96720 0.08259 1.00000
S2 S 0.03280 0.28708 0.91741 1.00000
S3 S 0.53280 0.78708 0.58259 1.00000
S4 S 0.21292 0.46720 0.41741 1.00000
S5 S 0.28708 0.03280 0.91741 1.00000
S6 S 0.96720 0.71292 0.08259 1.00000
S7 S 0.46720 0.21292 0.41741 1.00000
S8 S 0.78708 0.53280 0.58259 1.00000
S9 S 0.86780 0.12685 0.24449 1.00000
S10 S 0.87315 0.13220 0.75551 1.00000
S11 S 0.37315 0.63220 0.74449 1.00000
S12 S 0.36780 0.62685 0.25551 1.00000
S13 S 0.13220 0.87315 0.75551 1.00000
S14 S 0.12685 0.86780 0.24449 1.00000
S15 S 0.62685 0.36780 0.25551 1.00000
S16 S 0.63220 0.37315 0.74449 1.00000
S17 S 0.32935 0.84291 0.08223 1.00000
S18 S 0.15709 0.67065 0.91777 1.00000
S19 S 0.65709 0.17065 0.58223 1.00000
S20 S 0.82935 0.34291 0.41777 1.00000
S21 S 0.67065 0.15709 0.91777 1.00000
S22 S 0.84291 0.32935 0.08223 1.00000
S23 S 0.34291 0.82935 0.41777 1.00000
S24 S 0.17065 0.65709 0.58223 1.00000
S25 S 0.45490 0.19648 0.08427 1.00000
S26 S 0.80352 0.54510 0.91573 1.00000
S27 S 0.30352 0.04510 0.58427 1.00000
S28 S 0.95490 0.69648 0.41573 1.00000
S29 S 0.54510 0.80352 0.91573 1.00000
S30 S 0.19648 0.45490 0.08427 1.00000
S31 S 0.69648 0.95490 0.41573 1.00000
S32 S 0.04510 0.30352 0.58427 1.00000
S33 S 0.73632 0.73632 0.24591 1.00000
S34 S 0.26368 0.26368 0.75409 1.00000
S35 S 0.76368 0.76368 0.74591 1.00000
S36 S 0.23632 0.23632 0.25409 1.00000
S37 S 0.57276 0.57276 0.40875 1.00000
S38 S 0.42724 0.42724 0.59125 1.00000
S39 S 0.92724 0.92724 0.90875 1.00000
S40 S 0.07276 0.07276 0.09125 1.00000
S41 S 0.51434 0.01434 0.25000 1.00000
S42 S 0.98566 0.48566 0.75000 1.00000
S43 S 0.48566 0.98566 0.75000 1.00000
S44 S 0.01434 0.51434 0.25000 1.00000
