Pr5Si2Se3O17F
Alexandria ALEXAlex-ID: agm005247808 · Space group: P-1 (#2)
Basic Information
Formula
Pr5Si2Se3O17F
Alex-ID
agm005247808
Elements
5
Sites
56
Space group
P-1 (#2)
Crystal system
triclinic
Volume
808.73
ų
Cell a
7.1048
Å
Cell b
9.9527
Å
Cell c
13.0509
Å
α angle
70.56
°
β angle
76.92
°
γ angle
69.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr5Si2Se3O17F
Pr
10.00 · 17.9%
Si
4.00 · 7.1%
Se
6.00 · 10.7%
O
34.00 · 60.7%
F
2.00 · 3.6%
Energy & Stability
Energy above hull
0.0031
eV/atom
Formation energy
-3.0203
eV/atom
Corrected total energy
-431.0320
eV
Raw total energy
-407.1542
eV
Electronic Structure
Indirect band gap
3.9573
eV
Direct band gap
3.9868
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D5E17_0_spg2
Decomposition
Pr14(Si3O13)3 Pr2Si2O7 Pr3Se4O12F PrF3
Computed at
2024-10-07 01:40:07
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: agm005247808).
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 agm005247808
data_agm005247808
_cell_length_a 7.10485
_cell_length_b 9.95266
_cell_length_c 13.05095
_cell_angle_alpha 70.55850
_cell_angle_beta 76.92143
_cell_angle_gamma 69.48206
_cell_volume 808.73168
_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
Pr1 Pr 0.80065 0.91769 0.62217 1.00000
Pr2 Pr 0.19935 0.08231 0.37783 1.00000
Pr3 Pr 0.85347 0.96945 0.26106 1.00000
Pr4 Pr 0.14653 0.03055 0.73894 1.00000
Pr5 Pr 0.59549 0.63768 0.39724 1.00000
Pr6 Pr 0.40451 0.36232 0.60276 1.00000
Pr7 Pr 0.81020 0.42026 0.14380 1.00000
Pr8 Pr 0.18980 0.57974 0.85620 1.00000
Pr9 Pr 0.79849 0.47586 0.73461 1.00000
Pr10 Pr 0.20151 0.52414 0.26539 1.00000
Si1 Si 0.38268 0.77886 0.61664 1.00000
Si2 Si 0.61732 0.22114 0.38336 1.00000
Si3 Si 0.97593 0.29418 0.52822 1.00000
Si4 Si 0.02407 0.70582 0.47178 1.00000
Se1 Se 0.58455 0.12923 0.83671 1.00000
Se2 Se 0.41545 0.87077 0.16329 1.00000
Se3 Se 0.96634 0.79413 0.02525 1.00000
Se4 Se 0.03366 0.20587 0.97475 1.00000
Se5 Se 0.58704 0.72460 0.89154 1.00000
Se6 Se 0.41296 0.27540 0.10846 1.00000
O1 O 0.40933 0.84003 0.48170 1.00000
O2 O 0.59067 0.15997 0.51830 1.00000
O3 O 0.48389 0.59709 0.65433 1.00000
O4 O 0.51611 0.40291 0.34567 1.00000
O5 O 0.47020 0.87680 0.66601 1.00000
O6 O 0.52980 0.12320 0.33399 1.00000
O7 O 0.14663 0.81035 0.68217 1.00000
O8 O 0.85337 0.18965 0.31783 1.00000
O9 O 0.74321 0.40569 0.52376 1.00000
O10 O 0.25679 0.59431 0.47624 1.00000
O11 O 0.87865 0.67149 0.58741 1.00000
O12 O 0.12135 0.32851 0.41259 1.00000
O13 O 0.93023 0.69598 0.36973 1.00000
O14 O 0.06977 0.30402 0.63027 1.00000
O15 O 0.99158 0.88844 0.44179 1.00000
O16 O 0.00842 0.11156 0.55821 1.00000
O17 O 0.59646 0.30397 0.75710 1.00000
O18 O 0.40354 0.69603 0.24290 1.00000
O19 O 0.79396 0.01357 0.77867 1.00000
O20 O 0.20604 0.98643 0.22133 1.00000
O21 O 0.59977 0.87574 0.22873 1.00000
O22 O 0.40023 0.12426 0.77127 1.00000
O23 O 0.93682 0.19249 0.87038 1.00000
O24 O 0.06318 0.80751 0.12962 1.00000
O25 O 0.14252 0.82726 0.91002 1.00000
O26 O 0.85748 0.17274 0.08998 1.00000
O27 O 0.95276 0.39866 0.95197 1.00000
O28 O 0.04724 0.60134 0.04803 1.00000
O29 O 0.35771 0.33731 0.97758 1.00000
O30 O 0.64229 0.66269 0.02242 1.00000
O31 O 0.52419 0.58174 0.87241 1.00000
O32 O 0.47581 0.41826 0.12759 1.00000
O33 O 0.82517 0.69284 0.80992 1.00000
O34 O 0.17483 0.30716 0.19008 1.00000
F1 F 0.84445 0.54692 0.25733 1.00000
F2 F 0.15555 0.45308 0.74267 1.00000
