SbCl2F3
Alexandria ALEXAlex-ID: agm005285752 · Space group: P2_1/c (#14)
Basic Information
Formula
SbCl2F3
Alex-ID
agm005285752
Elements
3
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,740.71
ų
Cell a
10.6776
Å
Cell b
11.6586
Å
Cell c
17.5362
Å
α angle
52.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbCl2F3
Sb
12.00 · 16.7%
Cl
24.00 · 33.3%
F
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0524
eV/atom
Corrected total energy
-278.4770
eV
Raw total energy
-278.4770
eV
Electronic Structure
Indirect band gap
1.9490
eV
Direct band gap
1.9490
eV
DOS at Fermi level
0.0000
Total magnetisation
0.7027
μB
Additional Information
Prototype ID
AB2C3_329_spg14
Decomposition
SbCl2F3
Computed at
2023-04-29 09:31:56.360390
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: agm005285752).
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 agm005285752
data_agm005285752
_cell_length_a 10.67760
_cell_length_b 11.65857
_cell_length_c 17.53625
_cell_angle_alpha 52.88174
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1740.71305
_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 0.44483 0.23929 0.53141 1.00000
Sb2 Sb 0.94483 0.76071 0.96859 1.00000
Sb3 Sb 0.55517 0.76071 0.46859 1.00000
Sb4 Sb 0.05517 0.23929 0.03141 1.00000
Sb5 Sb 0.10880 0.27022 0.41001 1.00000
Sb6 Sb 0.60880 0.72978 0.08999 1.00000
Sb7 Sb 0.89120 0.72978 0.58999 1.00000
Sb8 Sb 0.39120 0.27022 0.91001 1.00000
Sb9 Sb 0.34792 0.77732 0.83084 1.00000
Sb10 Sb 0.84792 0.22268 0.66916 1.00000
Sb11 Sb 0.65208 0.22268 0.16916 1.00000
Sb12 Sb 0.15208 0.77732 0.33084 1.00000
Cl1 Cl 0.06915 0.82544 0.04641 1.00000
Cl2 Cl 0.56915 0.17456 0.45359 1.00000
Cl3 Cl 0.93085 0.17456 0.95359 1.00000
Cl4 Cl 0.43085 0.82544 0.54641 1.00000
Cl5 Cl 0.17153 0.32574 0.26469 1.00000
Cl6 Cl 0.67153 0.67426 0.23531 1.00000
Cl7 Cl 0.82847 0.67426 0.73531 1.00000
Cl8 Cl 0.32847 0.32574 0.76469 1.00000
Cl9 Cl 0.04469 0.23784 0.71270 1.00000
Cl10 Cl 0.54469 0.76216 0.78730 1.00000
Cl11 Cl 0.95531 0.76216 0.28730 1.00000
Cl12 Cl 0.45531 0.23784 0.21270 1.00000
Cl13 Cl 0.33498 0.97883 0.82307 1.00000
Cl14 Cl 0.83498 0.02117 0.67693 1.00000
Cl15 Cl 0.66502 0.02117 0.17693 1.00000
Cl16 Cl 0.16502 0.97883 0.32307 1.00000
Cl17 Cl 0.31726 0.58440 0.98548 1.00000
Cl18 Cl 0.81726 0.41560 0.51452 1.00000
Cl19 Cl 0.28945 0.76984 0.23529 1.00000
Cl20 Cl 0.18274 0.58440 0.48548 1.00000
Cl21 Cl 0.21055 0.76984 0.73529 1.00000
Cl22 Cl 0.71055 0.23016 0.76471 1.00000
Cl23 Cl 0.78945 0.23016 0.26471 1.00000
Cl24 Cl 0.68274 0.41560 0.01452 1.00000
F1 F 0.29984 0.27510 0.44064 1.00000
F2 F 0.79984 0.72490 0.05936 1.00000
F3 F 0.70016 0.72490 0.55936 1.00000
F4 F 0.20016 0.27510 0.94064 1.00000
F5 F 0.32944 0.28933 0.58936 1.00000
F6 F 0.82944 0.71067 0.91064 1.00000
F7 F 0.67056 0.71067 0.41064 1.00000
F8 F 0.17056 0.28933 0.08936 1.00000
F9 F 0.48473 0.43737 0.43882 1.00000
F10 F 0.98473 0.56263 0.06118 1.00000
F11 F 0.51527 0.56263 0.56118 1.00000
F12 F 0.01527 0.43737 0.93882 1.00000
F13 F 0.07530 0.79637 0.88110 1.00000
F14 F 0.57530 0.20363 0.61890 1.00000
F15 F 0.92470 0.20363 0.11890 1.00000
F16 F 0.42470 0.79637 0.38110 1.00000
F17 F 0.38436 0.04434 0.61745 1.00000
F18 F 0.36396 0.06996 0.97320 1.00000
F19 F 0.61564 0.95566 0.38255 1.00000
F20 F 0.11564 0.04434 0.11745 1.00000
F21 F 0.07682 0.22641 0.53228 1.00000
F22 F 0.57682 0.77359 0.96772 1.00000
F23 F 0.92318 0.77359 0.46772 1.00000
F24 F 0.42318 0.22641 0.03228 1.00000
F25 F 0.11004 0.46995 0.35850 1.00000
F26 F 0.61004 0.53005 0.14150 1.00000
F27 F 0.88996 0.53005 0.64150 1.00000
F28 F 0.38996 0.46995 0.85850 1.00000
F29 F 0.43380 0.73092 0.11156 1.00000
F30 F 0.93380 0.26908 0.38844 1.00000
F31 F 0.56620 0.26908 0.88844 1.00000
F32 F 0.06620 0.73092 0.61156 1.00000
F33 F 0.13604 0.06996 0.47320 1.00000
F34 F 0.63604 0.93004 0.02680 1.00000
F35 F 0.86396 0.93004 0.52680 1.00000
F36 F 0.88436 0.95566 0.88255 1.00000
