C3ICl(OF3)2
Alexandria ALEXAlex-ID: agm006227791 · Space group: P2_1/c (#14)
Basic Information
Formula
C3ICl(OF3)2
Alex-ID
agm006227791
Elements
5
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
941.10
ų
Cell a
8.0637
Å
Cell b
10.4859
Å
Cell c
11.3534
Å
α angle
78.61
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
C3ICl(OF3)2
C
12.00 · 23.1%
I
4.00 · 7.7%
Cl
4.00 · 7.7%
O
8.00 · 15.4%
F
24.00 · 46.2%
Energy & Stability
Energy above hull
0.1929
eV/atom
Formation energy
-1.5495
eV/atom
Corrected total energy
-276.2378
eV
Raw total energy
-270.6194
eV
Electronic Structure
Indirect band gap
3.1477
eV
Direct band gap
3.1477
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3E6_10_spg14
Decomposition
ICl CF4 CO2 C
Computed at
2024-05-01 07:41:40.389009
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: agm006227791).
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 agm006227791
data_agm006227791
_cell_length_a 8.06369
_cell_length_b 10.48593
_cell_length_c 11.35336
_cell_angle_alpha 78.61454
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 941.09506
_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
C1 C 0.76261 0.06170 0.85910 1.00000
C2 C 0.26261 0.43830 0.14090 1.00000
C3 C 0.23739 0.93830 0.14090 1.00000
C4 C 0.73739 0.56170 0.85910 1.00000
C5 C 0.14800 0.92461 0.70455 1.00000
C6 C 0.64800 0.57539 0.29545 1.00000
C7 C 0.85200 0.07539 0.29545 1.00000
C8 C 0.35200 0.42461 0.70455 1.00000
C9 C 0.29699 0.84754 0.77182 1.00000
C10 C 0.79699 0.65246 0.22818 1.00000
C11 C 0.70301 0.15246 0.22818 1.00000
C12 C 0.20301 0.34754 0.77182 1.00000
I1 I 0.82619 0.05334 0.66635 1.00000
I2 I 0.32619 0.44666 0.33365 1.00000
I3 I 0.17381 0.94666 0.33365 1.00000
I4 I 0.67381 0.55334 0.66635 1.00000
Cl1 Cl 0.57866 0.17715 0.59596 1.00000
Cl2 Cl 0.07866 0.32285 0.40404 1.00000
Cl3 Cl 0.42134 0.82285 0.40404 1.00000
Cl4 Cl 0.92134 0.67715 0.59596 1.00000
O1 O 0.03257 0.94474 0.77811 1.00000
O2 O 0.53257 0.55526 0.22189 1.00000
O3 O 0.96743 0.05526 0.22189 1.00000
O4 O 0.46743 0.44474 0.77811 1.00000
O5 O 0.14687 0.95790 0.59414 1.00000
O6 O 0.64687 0.54210 0.40586 1.00000
O7 O 0.85313 0.04210 0.40586 1.00000
O8 O 0.35313 0.45790 0.59414 1.00000
F1 F 0.74512 0.94006 0.92152 1.00000
F2 F 0.24512 0.55994 0.07848 1.00000
F3 F 0.25488 0.05994 0.07848 1.00000
F4 F 0.75488 0.44006 0.92152 1.00000
F5 F 0.62154 0.12760 0.86141 1.00000
F6 F 0.12154 0.37240 0.13859 1.00000
F7 F 0.37846 0.87240 0.13859 1.00000
F8 F 0.87846 0.62760 0.86141 1.00000
F9 F 0.88605 0.12193 0.90515 1.00000
F10 F 0.38605 0.37807 0.09485 1.00000
F11 F 0.11395 0.87807 0.09485 1.00000
F12 F 0.61395 0.62193 0.90515 1.00000
F13 F 0.25064 0.72286 0.81813 1.00000
F14 F 0.75064 0.77714 0.18187 1.00000
F15 F 0.74936 0.27714 0.18187 1.00000
F16 F 0.24936 0.22286 0.81813 1.00000
F17 F 0.42707 0.84354 0.69724 1.00000
F18 F 0.92707 0.65646 0.30276 1.00000
F19 F 0.57293 0.15646 0.30276 1.00000
F20 F 0.07293 0.34354 0.69724 1.00000
F21 F 0.35083 0.90226 0.86406 1.00000
F22 F 0.85083 0.59774 0.13594 1.00000
F23 F 0.64917 0.09774 0.13594 1.00000
F24 F 0.14917 0.40226 0.86406 1.00000
