Os2Xe(O3F5)2
Alexandria ALEXAlex-ID: agm005278243 · Space group: Pnma (#62)
Basic Information
Formula
Os2Xe(O3F5)2
Alex-ID
agm005278243
Elements
4
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,275.93
ų
Cell a
7.9741
Å
Cell b
11.9338
Å
Cell c
13.4080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Os2Xe(O3F5)2
Os
8.00 · 10.5%
Xe
4.00 · 5.3%
O
24.00 · 31.6%
F
40.00 · 52.6%
Energy & Stability
Energy above hull
0.1743
eV/atom
Formation energy
-1.3870
eV/atom
Corrected total energy
-371.2026
eV
Raw total energy
-354.3477
eV
Electronic Structure
Indirect band gap
2.1020
eV
Direct band gap
2.1020
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0019
μB
Additional Information
Prototype ID
AB2C6D10_22_spg62
Decomposition
Os(OF2)2 OsOF5 O2F Xe
Computed at
2024-10-10 16:48:47
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: agm005278243).
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 agm005278243
data_agm005278243
_cell_length_a 7.97413
_cell_length_b 11.93376
_cell_length_c 13.40803
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1275.92604
_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
Os1 Os 0.00519 0.57379 0.17406 1.00000
Os2 Os 0.49481 0.92621 0.67406 1.00000
Os3 Os 0.99481 0.07379 0.82594 1.00000
Os4 Os 0.50519 0.42621 0.32594 1.00000
Os5 Os 0.99481 0.42621 0.82594 1.00000
Os6 Os 0.50519 0.07379 0.32594 1.00000
Os7 Os 0.00519 0.92621 0.17406 1.00000
Os8 Os 0.49481 0.57379 0.67406 1.00000
Xe1 Xe 0.64166 0.75000 0.05478 1.00000
Xe2 Xe 0.85834 0.75000 0.55478 1.00000
Xe3 Xe 0.35834 0.25000 0.94522 1.00000
Xe4 Xe 0.14166 0.25000 0.44522 1.00000
O1 O 0.92193 0.44352 0.15384 1.00000
O2 O 0.57807 0.05648 0.65384 1.00000
O3 O 0.07807 0.94352 0.84616 1.00000
O4 O 0.42193 0.55648 0.34616 1.00000
O5 O 0.07807 0.55648 0.84616 1.00000
O6 O 0.42193 0.94352 0.34616 1.00000
O7 O 0.92193 0.05648 0.15384 1.00000
O8 O 0.57807 0.44352 0.65384 1.00000
O9 O 0.04147 0.57358 0.30011 1.00000
O10 O 0.45853 0.92642 0.80011 1.00000
O11 O 0.95853 0.07358 0.69989 1.00000
O12 O 0.54147 0.42642 0.19989 1.00000
O13 O 0.95853 0.42642 0.69989 1.00000
O14 O 0.54147 0.07358 0.19989 1.00000
O15 O 0.04147 0.92642 0.30011 1.00000
O16 O 0.45853 0.57358 0.80011 1.00000
O17 O 0.20239 0.56213 0.12401 1.00000
O18 O 0.29761 0.93787 0.62401 1.00000
O19 O 0.79761 0.06213 0.87599 1.00000
O20 O 0.70239 0.43787 0.37599 1.00000
O21 O 0.79761 0.43787 0.87599 1.00000
O22 O 0.70239 0.06213 0.37599 1.00000
O23 O 0.20239 0.93787 0.12401 1.00000
O24 O 0.29761 0.56213 0.62401 1.00000
F1 F 0.06474 0.75000 0.18676 1.00000
F2 F 0.43526 0.75000 0.68676 1.00000
F3 F 0.93526 0.25000 0.81324 1.00000
F4 F 0.56474 0.25000 0.31324 1.00000
F5 F 0.48429 0.75000 0.17018 1.00000
F6 F 0.01571 0.75000 0.67018 1.00000
F7 F 0.51571 0.25000 0.82982 1.00000
F8 F 0.98429 0.25000 0.32982 1.00000
F9 F 0.42419 0.75000 0.98387 1.00000
F10 F 0.07581 0.75000 0.48387 1.00000
F11 F 0.57581 0.25000 0.01613 1.00000
F12 F 0.92419 0.25000 0.51613 1.00000
F13 F 0.72213 0.75000 0.91428 1.00000
F14 F 0.77787 0.75000 0.41428 1.00000
F15 F 0.27787 0.25000 0.08572 1.00000
F16 F 0.22213 0.25000 0.58572 1.00000
F17 F 0.59647 0.58698 0.03909 1.00000
F18 F 0.90353 0.91302 0.53909 1.00000
F19 F 0.40353 0.08698 0.96091 1.00000
F20 F 0.09647 0.41302 0.46091 1.00000
F21 F 0.40353 0.41302 0.96091 1.00000
F22 F 0.09647 0.08698 0.46091 1.00000
F23 F 0.59647 0.91302 0.03909 1.00000
F24 F 0.90353 0.58698 0.53909 1.00000
F25 F 0.77764 0.64016 0.20223 1.00000
F26 F 0.72236 0.85984 0.70223 1.00000
F27 F 0.22236 0.14016 0.79777 1.00000
F28 F 0.27764 0.35984 0.29777 1.00000
F29 F 0.22236 0.35984 0.79777 1.00000
F30 F 0.27764 0.14016 0.29777 1.00000
F31 F 0.77764 0.85984 0.20223 1.00000
F32 F 0.72236 0.64016 0.70223 1.00000
F33 F 0.92573 0.63606 0.04384 1.00000
F34 F 0.57427 0.86394 0.54384 1.00000
F35 F 0.07427 0.13606 0.95616 1.00000
F36 F 0.42573 0.36394 0.45616 1.00000
F37 F 0.07427 0.36394 0.95616 1.00000
F38 F 0.42573 0.13606 0.45616 1.00000
F39 F 0.92573 0.86394 0.04384 1.00000
F40 F 0.57427 0.63606 0.54384 1.00000
