Rb3Y5(PSe4)6
Alexandria ALEXAlex-ID: agm017268849 · Space group: Cc (#9)
Basic Information
Formula
Rb3Y5(PSe4)6
Alex-ID
agm017268849
Elements
4
Sites
76
Space group
Cc (#9)
Crystal system
monoclinic
Volume
2,564.56
ų
Cell a
10.9550
Å
Cell b
10.9550
Å
Cell c
22.0885
Å
α angle
80.84
°
β angle
99.16
°
γ angle
98.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb3Y5(PSe4)6
Rb
6.00 · 7.9%
Y
10.00 · 13.2%
P
12.00 · 15.8%
Se
48.00 · 63.2%
Energy & Stability
Energy above hull
0.0097
eV/atom
Formation energy
-0.8708
eV/atom
Corrected total energy
-369.0874
eV
Raw total energy
-369.0874
eV
Electronic Structure
Indirect band gap
1.5946
eV
Direct band gap
1.5946
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C6D24_4_spg9
Decomposition
YPSe4 Rb3Y3(PSe4)4
Computed at
2025-03-08 20:52:23
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: agm017268849).
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 agm017268849
data_agm017268849
_cell_length_a 10.95497
_cell_length_b 10.95497
_cell_length_c 22.08851
_cell_angle_alpha 80.83861
_cell_angle_beta 99.16139
_cell_angle_gamma 98.26174
_cell_volume 2564.55721
_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 0.44199 0.83054 0.21118 1.00000
Rb2 Rb 0.82907 0.45159 0.28499 1.00000
Rb3 Rb 0.54841 0.17093 0.78499 1.00000
Rb4 Rb 0.16946 0.55801 0.71118 1.00000
Rb5 Rb 0.46141 0.99369 0.45971 1.00000
Rb6 Rb 0.00631 0.53859 0.95971 1.00000
Y1 Y 0.03656 0.04104 0.25066 1.00000
Y2 Y 0.95896 0.96344 0.75066 1.00000
Y3 Y 0.49455 0.28985 0.06336 1.00000
Y4 Y 0.28524 0.49393 0.43671 1.00000
Y5 Y 0.50607 0.71476 0.93671 1.00000
Y6 Y 0.71015 0.50545 0.56336 1.00000
Y7 Y 0.83209 0.92561 0.06605 1.00000
Y8 Y 0.91816 0.83471 0.43605 1.00000
Y9 Y 0.16529 0.08184 0.93605 1.00000
Y10 Y 0.07439 0.16791 0.56605 1.00000
P1 P 0.60102 0.67066 0.41241 1.00000
P2 P 0.67454 0.60625 0.08652 1.00000
P3 P 0.39375 0.32546 0.58652 1.00000
P4 P 0.32934 0.39898 0.91241 1.00000
P5 P 0.73197 0.13656 0.16173 1.00000
P6 P 0.13421 0.73465 0.34051 1.00000
P7 P 0.26535 0.86579 0.84051 1.00000
P8 P 0.86344 0.26803 0.66173 1.00000
P9 P 0.16164 0.08643 0.10517 1.00000
P10 P 0.07643 0.16499 0.39620 1.00000
P11 P 0.83501 0.92357 0.89620 1.00000
P12 P 0.91357 0.83836 0.60517 1.00000
Se1 Se 0.77615 0.94198 0.19375 1.00000
Se2 Se 0.94076 0.78183 0.30835 1.00000
Se3 Se 0.21817 0.05924 0.80835 1.00000
Se4 Se 0.05802 0.22385 0.69375 1.00000
Se5 Se 0.56642 0.77115 0.06649 1.00000
Se6 Se 0.76859 0.56667 0.43355 1.00000
Se7 Se 0.43333 0.23141 0.93355 1.00000
Se8 Se 0.22885 0.43358 0.56649 1.00000
Se9 Se 0.44751 0.59064 0.34730 1.00000
Se10 Se 0.59305 0.45271 0.15156 1.00000
Se11 Se 0.54729 0.40695 0.65156 1.00000
Se12 Se 0.40936 0.55249 0.84730 1.00000
Se13 Se 0.52245 0.66852 0.50106 1.00000
Se14 Se 0.67038 0.52819 0.99742 1.00000
Se15 Se 0.47181 0.32962 0.49742 1.00000
Se16 Se 0.33148 0.47755 0.00106 1.00000
Se17 Se 0.55311 0.16004 0.19262 1.00000
Se18 Se 0.15415 0.55629 0.30869 1.00000
Se19 Se 0.44371 0.84585 0.80869 1.00000
Se20 Se 0.83996 0.44689 0.69262 1.00000
Se21 Se 0.69175 0.15042 0.05728 1.00000
Se22 Se 0.14969 0.69543 0.44487 1.00000
Se23 Se 0.30457 0.85031 0.94487 1.00000
Se24 Se 0.84958 0.30825 0.55728 1.00000
Se25 Se 0.22900 0.20290 0.17804 1.00000
Se26 Se 0.19833 0.23120 0.32558 1.00000
Se27 Se 0.76880 0.80167 0.82558 1.00000
Se28 Se 0.79710 0.77100 0.67804 1.00000
Se29 Se 0.66691 0.86368 0.37475 1.00000
Se30 Se 0.86636 0.67352 0.12339 1.00000
Se31 Se 0.32648 0.13364 0.62339 1.00000
Se32 Se 0.13632 0.33309 0.87475 1.00000
Se33 Se 0.25537 0.90866 0.31335 1.00000
Se34 Se 0.90687 0.25622 0.18713 1.00000
Se35 Se 0.74378 0.09313 0.68713 1.00000
Se36 Se 0.09134 0.74463 0.81335 1.00000
Se37 Se 0.31867 0.05184 0.05935 1.00000
Se38 Se 0.04396 0.32171 0.44231 1.00000
Se39 Se 0.67829 0.95604 0.94231 1.00000
Se40 Se 0.94816 0.68133 0.55935 1.00000
Se41 Se 0.89537 0.07645 0.35239 1.00000
Se42 Se 0.07287 0.90427 0.14824 1.00000
Se43 Se 0.09573 0.92713 0.64824 1.00000
Se44 Se 0.92355 0.10463 0.85239 1.00000
Se45 Se 0.14672 0.02015 0.47254 1.00000
Se46 Se 0.01896 0.15918 0.02882 1.00000
Se47 Se 0.84082 0.98104 0.52882 1.00000
Se48 Se 0.97985 0.85328 0.97254 1.00000
