RbSm3(Cl3O)2
Alexandria ALEXAlex-ID: agm071516239 · Space group: P4_332 (#212)
Basic Information
Formula
RbSm3(Cl3O)2
Alex-ID
agm071516239
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,599.66
ų
Cell a
11.6952
Å
Cell b
11.6952
Å
Cell c
11.6952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbSm3(Cl3O)2
Rb
4.00 · 8.3%
Sm
12.00 · 25.0%
Cl
24.00 · 50.0%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0871
eV/atom
Formation energy
-2.9625
eV/atom
Corrected total energy
-272.5093
eV
Raw total energy
-266.8910
eV
Electronic Structure
Indirect band gap
4.8758
eV
Direct band gap
4.8758
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5141
μB
Additional Information
Prototype ID
AB2C3D6_653_spg212
Decomposition
RbSm2Cl7 Rb2SmCl5 SmClO
Computed at
2024-09-12 16:22:25.809239
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: agm071516239).
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 agm071516239
data_agm071516239
_cell_length_a 11.69523
_cell_length_b 11.69523
_cell_length_c 11.69523
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1599.65556
_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 0.62500 0.62500 0.62500 1.00000
Rb2 Rb 0.87500 0.37500 0.12500 1.00000
Rb3 Rb 0.37500 0.12500 0.87500 1.00000
Rb4 Rb 0.12500 0.87500 0.37500 1.00000
Sm1 Sm 0.62500 0.92003 0.32997 1.00000
Sm2 Sm 0.87500 0.07997 0.82997 1.00000
Sm3 Sm 0.37500 0.42003 0.17003 1.00000
Sm4 Sm 0.12500 0.57997 0.67003 1.00000
Sm5 Sm 0.32997 0.62500 0.92003 1.00000
Sm6 Sm 0.82997 0.87500 0.07997 1.00000
Sm7 Sm 0.17003 0.37500 0.42003 1.00000
Sm8 Sm 0.67003 0.12500 0.57997 1.00000
Sm9 Sm 0.92003 0.32997 0.62500 1.00000
Sm10 Sm 0.07997 0.82997 0.87500 1.00000
Sm11 Sm 0.42003 0.17003 0.37500 1.00000
Sm12 Sm 0.57997 0.67003 0.12500 1.00000
Cl1 Cl 0.61096 0.44439 0.19446 1.00000
Cl2 Cl 0.88904 0.55561 0.69446 1.00000
Cl3 Cl 0.38904 0.94439 0.30554 1.00000
Cl4 Cl 0.11096 0.05561 0.80554 1.00000
Cl5 Cl 0.19446 0.61096 0.44439 1.00000
Cl6 Cl 0.69446 0.88904 0.55561 1.00000
Cl7 Cl 0.30554 0.38904 0.94439 1.00000
Cl8 Cl 0.80554 0.11096 0.05561 1.00000
Cl9 Cl 0.44439 0.19446 0.61096 1.00000
Cl10 Cl 0.55561 0.69446 0.88904 1.00000
Cl11 Cl 0.94439 0.30554 0.38904 1.00000
Cl12 Cl 0.05561 0.80554 0.11096 1.00000
Cl13 Cl 0.69439 0.36096 0.55554 1.00000
Cl14 Cl 0.80561 0.63904 0.05554 1.00000
Cl15 Cl 0.19439 0.13904 0.44446 1.00000
Cl16 Cl 0.30561 0.86096 0.94446 1.00000
Cl17 Cl 0.86096 0.94446 0.30561 1.00000
Cl18 Cl 0.13904 0.44446 0.19439 1.00000
Cl19 Cl 0.63904 0.05554 0.80561 1.00000
Cl20 Cl 0.36096 0.55554 0.69439 1.00000
Cl21 Cl 0.44446 0.19439 0.13904 1.00000
Cl22 Cl 0.94446 0.30561 0.86096 1.00000
Cl23 Cl 0.55554 0.69439 0.36096 1.00000
Cl24 Cl 0.05554 0.80561 0.63904 1.00000
O1 O 0.90275 0.90275 0.90275 1.00000
O2 O 0.59725 0.09725 0.40275 1.00000
O3 O 0.09725 0.40275 0.59725 1.00000
O4 O 0.40275 0.59725 0.09725 1.00000
O5 O 0.15275 0.65275 0.84725 1.00000
O6 O 0.34725 0.34725 0.34725 1.00000
O7 O 0.65275 0.84725 0.15275 1.00000
O8 O 0.84725 0.15275 0.65275 1.00000
