ReSb(OF4)2
Alexandria ALEXAlex-ID: agm003251815 · Space group: P2_1/c (#14)
Basic Information
Formula
ReSb(OF4)2
Alex-ID
agm003251815
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
777.07
ų
Cell a
10.4716
Å
Cell b
5.8177
Å
Cell c
12.9388
Å
α angle
80.34
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ReSb(OF4)2
Re
4.00 · 8.3%
Sb
4.00 · 8.3%
O
8.00 · 16.7%
F
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.5282
eV/atom
Corrected total energy
-272.7603
eV
Raw total energy
-267.1419
eV
Electronic Structure
Indirect band gap
3.7235
eV
Direct band gap
3.7383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3548
μB
Additional Information
Prototype ID
ABC2D8_135_spg14
Decomposition
ReSb(OF4)2
Computed at
2022-01-04 04:25:23.694236
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: agm003251815).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003251815
data_agm003251815
_cell_length_a 10.47155
_cell_length_b 5.81775
_cell_length_c 12.93877
_cell_angle_alpha 80.34348
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 777.07230
_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
Re1 Re 0.73994 0.66917 0.21223 1.00000
Re2 Re 0.23994 0.33083 0.28777 1.00000
Re3 Re 0.26006 0.33083 0.78777 1.00000
Re4 Re 0.76006 0.66917 0.71223 1.00000
Sb1 Sb 0.00000 0.00000 0.50000 1.00000
Sb2 Sb 0.50000 0.00000 0.50000 1.00000
Sb3 Sb 0.50000 0.00000 0.00000 1.00000
Sb4 Sb 0.00000 0.00000 0.00000 1.00000
O1 O 0.60072 0.52798 0.24732 1.00000
O2 O 0.33241 0.40656 0.17974 1.00000
O3 O 0.83241 0.59344 0.32026 1.00000
O4 O 0.39928 0.47202 0.75268 1.00000
O5 O 0.16759 0.40656 0.67974 1.00000
O6 O 0.66759 0.59344 0.82026 1.00000
O7 O 0.10072 0.47202 0.25268 1.00000
O8 O 0.89928 0.52798 0.74732 1.00000
F1 F 0.84646 0.81345 0.55531 1.00000
F2 F 0.92638 0.27017 0.53823 1.00000
F3 F 0.13788 0.80635 0.05376 1.00000
F4 F 0.57362 0.27017 0.03823 1.00000
F5 F 0.60160 0.88429 0.62977 1.00000
F6 F 0.07757 0.92997 0.63425 1.00000
F7 F 0.69295 0.47377 0.62689 1.00000
F8 F 0.39840 0.11571 0.37023 1.00000
F9 F 0.34646 0.18655 0.94469 1.00000
F10 F 0.42243 0.92997 0.13425 1.00000
F11 F 0.80427 0.96977 0.72896 1.00000
F12 F 0.30427 0.03023 0.77104 1.00000
F13 F 0.69573 0.96977 0.22896 1.00000
F14 F 0.36212 0.80635 0.55376 1.00000
F15 F 0.42638 0.72983 0.96177 1.00000
F16 F 0.93353 0.75911 0.93367 1.00000
F17 F 0.10160 0.11571 0.87023 1.00000
F18 F 0.30705 0.52623 0.37311 1.00000
F19 F 0.06647 0.24089 0.06633 1.00000
F20 F 0.19573 0.03023 0.27104 1.00000
F21 F 0.63788 0.19365 0.44624 1.00000
F22 F 0.56647 0.75911 0.43367 1.00000
F23 F 0.57757 0.07003 0.86575 1.00000
F24 F 0.43353 0.24089 0.56633 1.00000
F25 F 0.92243 0.07003 0.36575 1.00000
F26 F 0.80705 0.47377 0.12689 1.00000
F27 F 0.19295 0.52623 0.87311 1.00000
F28 F 0.65354 0.81345 0.05531 1.00000
F29 F 0.89840 0.88429 0.12977 1.00000
F30 F 0.86212 0.19365 0.94624 1.00000
F31 F 0.15354 0.18655 0.44469 1.00000
F32 F 0.07362 0.72983 0.46177 1.00000
