Rb5Sm(PS4)3
Alexandria ALEXAlex-ID: agm020936714 · Space group: P2_1/c (#14)
Basic Information
Formula
Rb5Sm(PS4)3
Alex-ID
agm020936714
Elements
4
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,601.05
ų
Cell a
13.2703
Å
Cell b
9.5009
Å
Cell c
22.6614
Å
α angle
65.56
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb5Sm(PS4)3
Rb
20.00 · 23.8%
Sm
4.00 · 4.8%
P
12.00 · 14.3%
S
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0354
eV/atom
Formation energy
-1.3378
eV/atom
Corrected total energy
-413.6574
eV
Raw total energy
-381.8113
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
75.4729
Total magnetisation
3.2177
μB
Additional Information
Prototype ID
AB3C5D12_8_spg14
Decomposition
Rb3Sm(PS4)2 Rb4P2S9 Rb2PS3
Computed at
2024-10-25 23:52:44.154639
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: agm020936714).
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 agm020936714
data_agm020936714
_cell_length_a 13.27027
_cell_length_b 9.50087
_cell_length_c 22.66136
_cell_angle_alpha 65.55703
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2601.05038
_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 0.11490 0.82365 0.08010 1.00000
Rb2 Rb 0.13049 0.96990 0.42232 1.00000
Rb3 Rb 0.63049 0.03010 0.07768 1.00000
Rb4 Rb 0.60827 0.52577 0.09024 1.00000
Rb5 Rb 0.38510 0.82365 0.58010 1.00000
Rb6 Rb 0.10827 0.47423 0.40976 1.00000
Rb7 Rb 0.59990 0.87709 0.74894 1.00000
Rb8 Rb 0.61490 0.17635 0.41990 1.00000
Rb9 Rb 0.89173 0.52577 0.59024 1.00000
Rb10 Rb 0.09990 0.12291 0.75106 1.00000
Rb11 Rb 0.88510 0.17635 0.91990 1.00000
Rb12 Rb 0.15165 0.65108 0.74076 1.00000
Rb13 Rb 0.36951 0.96990 0.92232 1.00000
Rb14 Rb 0.90010 0.87709 0.24894 1.00000
Rb15 Rb 0.40010 0.12291 0.25106 1.00000
Rb16 Rb 0.65165 0.34892 0.75924 1.00000
Rb17 Rb 0.34835 0.65108 0.24076 1.00000
Rb18 Rb 0.86951 0.03010 0.57768 1.00000
Rb19 Rb 0.84835 0.34892 0.25924 1.00000
Rb20 Rb 0.39173 0.47423 0.90976 1.00000
Sm1 Sm 0.12944 0.33616 0.07904 1.00000
Sm2 Sm 0.37056 0.33616 0.57904 1.00000
Sm3 Sm 0.62944 0.66384 0.42096 1.00000
Sm4 Sm 0.87056 0.66384 0.92096 1.00000
P1 P 0.13981 0.69610 0.92140 1.00000
P2 P 0.85121 0.61639 0.76584 1.00000
P3 P 0.64879 0.61639 0.26584 1.00000
P4 P 0.32687 0.09395 0.08053 1.00000
P5 P 0.86019 0.30390 0.07860 1.00000
P6 P 0.14879 0.38361 0.23416 1.00000
P7 P 0.82687 0.90605 0.41947 1.00000
P8 P 0.67313 0.90605 0.91947 1.00000
P9 P 0.36019 0.69610 0.42140 1.00000
P10 P 0.35121 0.38361 0.73416 1.00000
P11 P 0.17313 0.09395 0.58053 1.00000
P12 P 0.63981 0.30390 0.57860 1.00000
S1 S 0.93677 0.77835 0.78161 1.00000
S2 S 0.53571 0.14140 0.57897 1.00000
S3 S 0.22854 0.62671 0.00298 1.00000
S4 S 0.43867 0.50074 0.42951 1.00000
S5 S 0.22980 0.04420 0.15815 1.00000
S6 S 0.38758 0.89659 0.08199 1.00000
S7 S 0.43677 0.22165 0.71839 1.00000
S8 S 0.11242 0.89659 0.58199 1.00000
S9 S 0.23128 0.78872 0.84339 1.00000
S10 S 0.24328 0.46789 0.15466 1.00000
S11 S 0.96429 0.14140 0.07897 1.00000
S12 S 0.76714 0.70609 0.68367 1.00000
S13 S 0.43667 0.55853 0.73810 1.00000
S14 S 0.06323 0.22165 0.21839 1.00000
S15 S 0.06333 0.55853 0.23810 1.00000
S16 S 0.27146 0.62671 0.50298 1.00000
S17 S 0.61242 0.10341 0.91801 1.00000
S18 S 0.77146 0.37329 0.99702 1.00000
S19 S 0.56323 0.77835 0.28161 1.00000
S20 S 0.46429 0.85860 0.42103 1.00000
S21 S 0.93867 0.49926 0.07049 1.00000
S22 S 0.26872 0.78872 0.34339 1.00000
S23 S 0.77020 0.95580 0.84185 1.00000
S24 S 0.26714 0.29391 0.81633 1.00000
S25 S 0.73128 0.21128 0.65661 1.00000
S26 S 0.72980 0.95580 0.34185 1.00000
S27 S 0.93363 0.75058 0.41994 1.00000
S28 S 0.43363 0.24942 0.08006 1.00000
S29 S 0.75672 0.53211 0.84534 1.00000
S30 S 0.76826 0.80159 0.99817 1.00000
S31 S 0.23286 0.29391 0.31633 1.00000
S32 S 0.73286 0.70609 0.18367 1.00000
S33 S 0.06637 0.24942 0.58006 1.00000
S34 S 0.56637 0.75058 0.91994 1.00000
S35 S 0.56133 0.49926 0.57049 1.00000
S36 S 0.27020 0.04420 0.65815 1.00000
S37 S 0.74328 0.53211 0.34534 1.00000
S38 S 0.72854 0.37329 0.49702 1.00000
S39 S 0.26826 0.19841 0.50183 1.00000
S40 S 0.06133 0.50074 0.92951 1.00000
S41 S 0.93667 0.44147 0.76190 1.00000
S42 S 0.23174 0.19841 0.00183 1.00000
S43 S 0.76872 0.21128 0.15661 1.00000
S44 S 0.73174 0.80159 0.49817 1.00000
S45 S 0.25672 0.46789 0.65466 1.00000
S46 S 0.88758 0.10341 0.41801 1.00000
S47 S 0.56333 0.44147 0.26190 1.00000
S48 S 0.03571 0.85860 0.92103 1.00000
