SbOF
Alexandria ALEXAlex-ID: agm005282181 · Space group: Pbca (#61)
Basic Information
Formula
SbOF
Alex-ID
agm005282181
Elements
3
Sites
48
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
852.86
ų
Cell a
5.7617
Å
Cell b
11.7709
Å
Cell c
12.5753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbOF
Sb
16.00 · 33.3%
O
16.00 · 33.3%
F
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2126
eV/atom
Corrected total energy
-274.2209
eV
Raw total energy
-262.9842
eV
Electronic Structure
Indirect band gap
3.2971
eV
Direct band gap
3.2971
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC_93_spg61
Decomposition
SbOF
Computed at
2022-12-15 13:25:38.941673
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: agm005282181).
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 agm005282181
data_agm005282181
_cell_length_a 5.76165
_cell_length_b 11.77093
_cell_length_c 12.57529
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 852.85647
_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
Sb1 Sb 0.70327 0.64264 0.20505 1.00000
Sb2 Sb 0.79719 0.38391 0.48955 1.00000
Sb3 Sb 0.79719 0.88391 0.01045 1.00000
Sb4 Sb 0.79673 0.64264 0.70505 1.00000
Sb5 Sb 0.20281 0.61609 0.51045 1.00000
Sb6 Sb 0.20327 0.85736 0.20505 1.00000
Sb7 Sb 0.70281 0.88391 0.51045 1.00000
Sb8 Sb 0.29673 0.85736 0.70505 1.00000
Sb9 Sb 0.29719 0.11609 0.48955 1.00000
Sb10 Sb 0.70327 0.14264 0.29495 1.00000
Sb11 Sb 0.70281 0.38391 0.98955 1.00000
Sb12 Sb 0.79673 0.14264 0.79495 1.00000
Sb13 Sb 0.29673 0.35736 0.79495 1.00000
Sb14 Sb 0.29719 0.61609 0.01045 1.00000
Sb15 Sb 0.20281 0.11609 0.98955 1.00000
Sb16 Sb 0.20327 0.35736 0.29495 1.00000
O1 O 0.91479 0.54943 0.57971 1.00000
O2 O 0.10738 0.73799 0.62638 1.00000
O3 O 0.39262 0.23799 0.37362 1.00000
O4 O 0.58521 0.04943 0.42029 1.00000
O5 O 0.08521 0.45057 0.42029 1.00000
O6 O 0.41479 0.95057 0.57971 1.00000
O7 O 0.08521 0.95057 0.07971 1.00000
O8 O 0.10738 0.23799 0.87362 1.00000
O9 O 0.60738 0.26201 0.87362 1.00000
O10 O 0.41479 0.45057 0.92029 1.00000
O11 O 0.89262 0.26201 0.37362 1.00000
O12 O 0.91479 0.04943 0.92029 1.00000
O13 O 0.58521 0.54943 0.07971 1.00000
O14 O 0.60738 0.76201 0.62638 1.00000
O15 O 0.39262 0.73799 0.12638 1.00000
O16 O 0.89262 0.76201 0.12638 1.00000
F1 F 0.49554 0.95818 0.18493 1.00000
F2 F 0.50446 0.04182 0.81507 1.00000
F3 F 0.50793 0.29909 0.09390 1.00000
F4 F 0.99207 0.29909 0.59390 1.00000
F5 F 0.49554 0.45818 0.31507 1.00000
F6 F 0.99554 0.54182 0.18493 1.00000
F7 F 0.00446 0.95818 0.68493 1.00000
F8 F 0.00793 0.20091 0.09390 1.00000
F9 F 0.49207 0.20091 0.59390 1.00000
F10 F 0.50446 0.54182 0.68493 1.00000
F11 F 0.49207 0.70091 0.90610 1.00000
F12 F 0.00446 0.45818 0.81507 1.00000
F13 F 0.99554 0.04182 0.31507 1.00000
F14 F 0.50793 0.79909 0.40610 1.00000
F15 F 0.00793 0.70091 0.40610 1.00000
F16 F 0.99207 0.79909 0.90610 1.00000
