Rb5Sm(PSe4)3
Alexandria ALEXAlex-ID: agm020790935 · Space group: P2_1/c (#14)
Basic Information
Formula
Rb5Sm(PSe4)3
Alex-ID
agm020790935
Elements
4
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,907.27
ų
Cell a
12.6686
Å
Cell b
10.7725
Å
Cell c
23.8784
Å
α angle
63.14
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb5Sm(PSe4)3
Rb
20.00 · 23.8%
Sm
4.00 · 4.8%
P
12.00 · 14.3%
Se
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0254
eV/atom
Formation energy
-0.8138
eV/atom
Corrected total energy
-339.0733
eV
Raw total energy
-339.0733
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
53.7225
Total magnetisation
-0.0013
μB
Additional Information
Prototype ID
AB3C5D12_8_spg14
Decomposition
Rb4P2Se9 Rb3Sm(PSe4)2 Rb2SmP2Se7 Rb3PSe4
Computed at
2024-11-08 02:51:19.656971
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: agm020790935).
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 agm020790935
data_agm020790935
_cell_length_a 12.66865
_cell_length_b 10.77246
_cell_length_c 23.87841
_cell_angle_alpha 63.14387
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2907.26987
_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 0.11039 0.76089 0.08460 1.00000
Rb2 Rb 0.13081 0.95977 0.41382 1.00000
Rb3 Rb 0.63081 0.04023 0.08618 1.00000
Rb4 Rb 0.62781 0.57974 0.08752 1.00000
Rb5 Rb 0.38961 0.76089 0.58460 1.00000
Rb6 Rb 0.12781 0.42026 0.41248 1.00000
Rb7 Rb 0.61192 0.92515 0.74413 1.00000
Rb8 Rb 0.61039 0.23911 0.41540 1.00000
Rb9 Rb 0.87219 0.57974 0.58752 1.00000
Rb10 Rb 0.11192 0.07485 0.75587 1.00000
Rb11 Rb 0.88961 0.23911 0.91540 1.00000
Rb12 Rb 0.14064 0.64360 0.74529 1.00000
Rb13 Rb 0.36919 0.95977 0.91382 1.00000
Rb14 Rb 0.88808 0.92515 0.24413 1.00000
Rb15 Rb 0.38808 0.07485 0.25587 1.00000
Rb16 Rb 0.64064 0.35640 0.75471 1.00000
Rb17 Rb 0.35936 0.64360 0.24529 1.00000
Rb18 Rb 0.86919 0.04023 0.58618 1.00000
Rb19 Rb 0.85936 0.35640 0.25471 1.00000
Rb20 Rb 0.37219 0.42026 0.91248 1.00000
Sm1 Sm 0.14954 0.29249 0.10084 1.00000
Sm2 Sm 0.35046 0.29249 0.60084 1.00000
Sm3 Sm 0.64954 0.70751 0.39916 1.00000
Sm4 Sm 0.85046 0.70751 0.89916 1.00000
P1 P 0.14927 0.67102 0.91896 1.00000
P2 P 0.81367 0.64804 0.75127 1.00000
P3 P 0.68633 0.64804 0.25127 1.00000
P4 P 0.29571 0.04970 0.08223 1.00000
P5 P 0.85073 0.32898 0.08104 1.00000
P6 P 0.18633 0.35196 0.24873 1.00000
P7 P 0.79571 0.95030 0.41777 1.00000
P8 P 0.70429 0.95030 0.91777 1.00000
P9 P 0.35073 0.67102 0.41896 1.00000
P10 P 0.31367 0.35196 0.74873 1.00000
P11 P 0.20429 0.04970 0.58223 1.00000
P12 P 0.64927 0.32898 0.58104 1.00000
Se1 Se 0.90446 0.81886 0.75954 1.00000
Se2 Se 0.54665 0.15955 0.58131 1.00000
Se3 Se 0.24339 0.57215 0.00799 1.00000
Se4 Se 0.46199 0.52047 0.41166 1.00000
Se5 Se 0.19351 0.97472 0.16760 1.00000
Se6 Se 0.38143 0.88014 0.07608 1.00000
Se7 Se 0.40446 0.18114 0.74046 1.00000
Se8 Se 0.11857 0.88014 0.57608 1.00000
Se9 Se 0.26343 0.76244 0.84103 1.00000
Se10 Se 0.28630 0.43378 0.16158 1.00000
Se11 Se 0.95335 0.15955 0.08131 1.00000
Se12 Se 0.71422 0.73654 0.66628 1.00000
Se13 Se 0.40979 0.52276 0.74823 1.00000
Se14 Se 0.09554 0.18114 0.24046 1.00000
Se15 Se 0.09021 0.52276 0.24823 1.00000
Se16 Se 0.25661 0.57215 0.50799 1.00000
Se17 Se 0.61857 0.11986 0.92392 1.00000
Se18 Se 0.75661 0.42785 0.99201 1.00000
Se19 Se 0.59554 0.81886 0.25954 1.00000
Se20 Se 0.45335 0.84045 0.41869 1.00000
Se21 Se 0.96199 0.47953 0.08834 1.00000
Se22 Se 0.23657 0.76244 0.34103 1.00000
Se23 Se 0.80649 0.02528 0.83240 1.00000
Se24 Se 0.21422 0.26346 0.83372 1.00000
Se25 Se 0.76343 0.23756 0.65897 1.00000
Se26 Se 0.69351 0.02528 0.33240 1.00000
Se27 Se 0.89112 0.78028 0.41440 1.00000
Se28 Se 0.39112 0.21972 0.08560 1.00000
Se29 Se 0.71370 0.56622 0.83842 1.00000
Se30 Se 0.81915 0.83572 0.99491 1.00000
Se31 Se 0.28578 0.26346 0.33372 1.00000
Se32 Se 0.78578 0.73654 0.16628 1.00000
Se33 Se 0.10888 0.21972 0.58560 1.00000
Se34 Se 0.60888 0.78028 0.91440 1.00000
Se35 Se 0.53801 0.47953 0.58834 1.00000
Se36 Se 0.30649 0.97472 0.66760 1.00000
Se37 Se 0.78630 0.56622 0.33842 1.00000
Se38 Se 0.74339 0.42785 0.49201 1.00000
Se39 Se 0.31915 0.16428 0.50509 1.00000
Se40 Se 0.03801 0.52047 0.91166 1.00000
Se41 Se 0.90979 0.47724 0.75177 1.00000
Se42 Se 0.18085 0.16428 0.00509 1.00000
Se43 Se 0.73657 0.23756 0.15897 1.00000
Se44 Se 0.68085 0.83572 0.49491 1.00000
Se45 Se 0.21370 0.43378 0.66158 1.00000
Se46 Se 0.88143 0.11986 0.42392 1.00000
Se47 Se 0.59021 0.47724 0.25177 1.00000
Se48 Se 0.04665 0.84045 0.91869 1.00000
