P5Se14(IF8)3
Alexandria ALEXAlex-ID: agm010143968 · Space group: P-1 (#2)
Basic Information
Formula
P5Se14(IF8)3
Alex-ID
agm010143968
Elements
4
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,062.51
ų
Cell a
8.3457
Å
Cell b
9.6083
Å
Cell c
13.8431
Å
α angle
74.85
°
β angle
82.76
°
γ angle
86.59
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P5Se14(IF8)3
P
5.00 · 10.9%
Se
14.00 · 30.4%
I
3.00 · 6.5%
F
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0142
eV/atom
Formation energy
-1.8298
eV/atom
Corrected total energy
-198.8334
eV
Raw total energy
-198.8334
eV
Electronic Structure
Indirect band gap
1.5405
eV
Direct band gap
1.5731
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C14D24_0_spg2
Decomposition
SeI3 PF3 PF5 Se
Computed at
2025-03-13 08:32:26.840280
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: agm010143968).
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 agm010143968
data_agm010143968
_cell_length_a 8.34573
_cell_length_b 9.60830
_cell_length_c 13.84307
_cell_angle_alpha 74.84990
_cell_angle_beta 82.75502
_cell_angle_gamma 86.58524
_cell_volume 1062.50708
_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
P1 P 0.45174 0.23530 0.65027 1.00000
P2 P 0.54824 0.76472 0.34975 1.00000
P3 P 0.00004 0.00001 0.99998 1.00000
P4 P 0.51564 0.22046 0.99160 1.00000
P5 P 0.48441 0.77942 0.00843 1.00000
Se1 Se 0.86464 0.95505 0.71673 1.00000
Se2 Se 0.70626 0.60118 0.73125 1.00000
Se3 Se 0.29372 0.39883 0.26880 1.00000
Se4 Se 0.95680 0.39171 0.12290 1.00000
Se5 Se 0.04335 0.60831 0.87708 1.00000
Se6 Se 0.19942 0.18142 0.38574 1.00000
Se7 Se 0.88923 0.41962 0.70258 1.00000
Se8 Se 0.86676 0.13669 0.23827 1.00000
Se9 Se 0.13535 0.04496 0.28329 1.00000
Se10 Se 0.11073 0.58041 0.29743 1.00000
Se11 Se 0.80051 0.81862 0.61429 1.00000
Se12 Se 0.13328 0.86336 0.76168 1.00000
Se13 Se 0.86640 0.54627 0.21236 1.00000
Se14 Se 0.13365 0.45378 0.78759 1.00000
I1 I 0.26548 0.78835 0.61197 1.00000
I2 I 0.99997 0.50001 0.50000 1.00000
I3 I 0.73444 0.21171 0.38795 1.00000
F1 F 0.41380 0.19988 0.54529 1.00000
F2 F 0.41272 0.40575 0.60333 1.00000
F3 F 0.26039 0.21088 0.69578 1.00000
F4 F 0.49155 0.06365 0.69749 1.00000
F5 F 0.66117 0.32574 0.93733 1.00000
F6 F 0.35635 0.74219 0.39699 1.00000
F7 F 0.58731 0.59429 0.39671 1.00000
F8 F 0.50835 0.93636 0.30251 1.00000
F9 F 0.50799 0.73029 0.24553 1.00000
F10 F 0.33876 0.67425 0.06265 1.00000
F11 F 0.62646 0.65812 0.02495 1.00000
F12 F 0.97332 0.08642 0.88374 1.00000
F13 F 0.53630 0.22351 0.10521 1.00000
F14 F 0.37347 0.34165 0.97512 1.00000
F15 F 0.19436 0.99083 0.96695 1.00000
F16 F 0.02674 0.91359 0.11622 1.00000
F17 F 0.46381 0.77643 0.89480 1.00000
F18 F 0.49180 0.26965 0.75455 1.00000
F19 F 0.02077 0.15487 0.02703 1.00000
F20 F 0.58634 0.80021 0.45467 1.00000
F21 F 0.64366 0.25780 0.60315 1.00000
F22 F 0.73954 0.78915 0.30412 1.00000
F23 F 0.80569 0.00918 0.03302 1.00000
F24 F 0.97928 0.84515 0.97294 1.00000
