Cs2Pr6Ru4Se17
Alexandria ALEXAlex-ID: agm009649552 · Space group: P4/mnc (#128)
Basic Information
Formula
Cs2Pr6Ru4Se17
Alex-ID
agm009649552
Elements
4
Sites
58
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
2,105.09
ų
Cell a
11.8444
Å
Cell b
11.8444
Å
Cell c
15.0053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pr6Ru4Se17
Cs
4.00 · 6.9%
Pr
12.00 · 20.7%
Ru
8.00 · 13.8%
Se
34.00 · 58.6%
Energy & Stability
Energy above hull
0.3274
eV/atom
Formation energy
-0.9552
eV/atom
Corrected total energy
-309.1209
eV
Raw total energy
-309.1209
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6572
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
A2B4C6D17_0_spg128
Decomposition
CsPrSe2 Pr2Se3 Ru RuSe2
Computed at
2024-06-27 16:01:20.103437
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: agm009649552).
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 agm009649552
data_agm009649552
_cell_length_a 11.84441
_cell_length_b 11.84441
_cell_length_c 15.00526
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2105.08804
_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
Cs1 Cs 0.50000 0.50000 0.75045 1.00000
Cs2 Cs 0.00000 0.00000 0.25045 1.00000
Cs3 Cs 0.50000 0.50000 0.24955 1.00000
Cs4 Cs 0.00000 0.00000 0.74955 1.00000
Pr1 Pr 0.00000 0.50000 0.75000 1.00000
Pr2 Pr 0.50000 0.00000 0.25000 1.00000
Pr3 Pr 0.50000 0.00000 0.75000 1.00000
Pr4 Pr 0.00000 0.50000 0.25000 1.00000
Pr5 Pr 0.63200 0.70633 0.00000 1.00000
Pr6 Pr 0.36800 0.29367 0.00000 1.00000
Pr7 Pr 0.86800 0.20633 0.50000 1.00000
Pr8 Pr 0.13200 0.79367 0.50000 1.00000
Pr9 Pr 0.70633 0.36800 0.00000 1.00000
Pr10 Pr 0.29367 0.63200 0.00000 1.00000
Pr11 Pr 0.20633 0.13200 0.50000 1.00000
Pr12 Pr 0.79367 0.86800 0.50000 1.00000
Ru1 Ru 0.90071 0.54061 0.00000 1.00000
Ru2 Ru 0.09929 0.45939 0.00000 1.00000
Ru3 Ru 0.59929 0.04061 0.50000 1.00000
Ru4 Ru 0.40071 0.95939 0.50000 1.00000
Ru5 Ru 0.54061 0.09929 0.00000 1.00000
Ru6 Ru 0.45939 0.90071 0.00000 1.00000
Ru7 Ru 0.04061 0.40071 0.50000 1.00000
Ru8 Ru 0.95939 0.59929 0.50000 1.00000
Se1 Se 0.76459 0.57673 0.86998 1.00000
Se2 Se 0.23541 0.42327 0.86998 1.00000
Se3 Se 0.73541 0.07673 0.36998 1.00000
Se4 Se 0.26459 0.92327 0.36998 1.00000
Se5 Se 0.57673 0.23541 0.86998 1.00000
Se6 Se 0.42327 0.76459 0.86998 1.00000
Se7 Se 0.07673 0.26459 0.36998 1.00000
Se8 Se 0.92327 0.73541 0.36998 1.00000
Se9 Se 0.23541 0.42327 0.13002 1.00000
Se10 Se 0.76459 0.57673 0.13002 1.00000
Se11 Se 0.26459 0.92327 0.63002 1.00000
Se12 Se 0.73541 0.07673 0.63002 1.00000
Se13 Se 0.42327 0.76459 0.13002 1.00000
Se14 Se 0.57673 0.23541 0.13002 1.00000
Se15 Se 0.92327 0.73541 0.63002 1.00000
Se16 Se 0.07673 0.26459 0.63002 1.00000
Se17 Se 0.55332 0.86234 0.59593 1.00000
Se18 Se 0.44668 0.13766 0.59593 1.00000
Se19 Se 0.94668 0.36234 0.09593 1.00000
Se20 Se 0.05332 0.63766 0.09593 1.00000
Se21 Se 0.86234 0.44668 0.59593 1.00000
Se22 Se 0.13766 0.55332 0.59593 1.00000
Se23 Se 0.36234 0.05332 0.09593 1.00000
Se24 Se 0.63766 0.94668 0.09593 1.00000
Se25 Se 0.44668 0.13766 0.40407 1.00000
Se26 Se 0.55332 0.86234 0.40407 1.00000
Se27 Se 0.05332 0.63766 0.90407 1.00000
Se28 Se 0.94668 0.36234 0.90407 1.00000
Se29 Se 0.13766 0.55332 0.40407 1.00000
Se30 Se 0.86234 0.44668 0.40407 1.00000
Se31 Se 0.63766 0.94668 0.90407 1.00000
Se32 Se 0.36234 0.05332 0.90407 1.00000
Se33 Se 0.50000 0.50000 0.00000 1.00000
Se34 Se 0.00000 0.00000 0.50000 1.00000
