CuC32(NF2)8
Alexandria ALEXAlex-ID: agm006223370 · Space group: P-1 (#2)
Basic Information
Formula
CuC32(NF2)8
Alex-ID
agm006223370
Elements
4
Sites
57
Space group
P-1 (#2)
Crystal system
triclinic
Volume
775.92
ų
Cell a
5.1410
Å
Cell b
10.5798
Å
Cell c
15.0334
Å
α angle
107.52
°
β angle
89.24
°
γ angle
95.60
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuC32(NF2)8
Cu
1.00 · 1.8%
C
32.00 · 56.1%
N
8.00 · 14.0%
F
16.00 · 28.1%
Energy & Stability
Energy above hull
0.1909
eV/atom
Formation energy
-0.5857
eV/atom
Corrected total energy
-419.0554
eV
Raw total energy
-419.0554
eV
Electronic Structure
Indirect band gap
0.8449
eV
Direct band gap
0.8449
eV
DOS at Fermi level
-0.1784
Total magnetisation
1.0274
μB
Additional Information
Prototype ID
AB8C16D32_3_spg2
Decomposition
Cu(NF)2 CF4 N2 C
Computed at
2024-04-25 08:41:36.981376
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: agm006223370).
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 agm006223370
data_agm006223370
_cell_length_a 5.14105
_cell_length_b 10.57982
_cell_length_c 15.03341
_cell_angle_alpha 107.52160
_cell_angle_beta 89.23785
_cell_angle_gamma 95.59555
_cell_volume 775.92270
_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
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
C1 C 0.09282 0.36116 0.13978 1.00000
C2 C 0.90718 0.63884 0.86022 1.00000
C3 C 0.32681 0.39821 0.30028 1.00000
C4 C 0.67319 0.60179 0.69972 1.00000
C5 C 0.13978 0.58141 0.37788 1.00000
C6 C 0.86022 0.41859 0.62212 1.00000
C7 C 0.92135 0.16372 0.39635 1.00000
C8 C 0.07865 0.83628 0.60365 1.00000
C9 C 0.91184 0.41330 0.09542 1.00000
C10 C 0.08816 0.58670 0.90458 1.00000
C11 C 0.99569 0.96638 0.22976 1.00000
C12 C 0.00431 0.03362 0.77024 1.00000
C13 C 0.62342 0.26955 0.33903 1.00000
C14 C 0.37658 0.73045 0.66097 1.00000
C15 C 0.84049 0.27817 0.46916 1.00000
C16 C 0.15951 0.72183 0.53084 1.00000
C17 C 0.85766 0.59329 0.23785 1.00000
C18 C 0.14234 0.40671 0.76215 1.00000
C19 C 0.78327 0.15793 0.31414 1.00000
C20 C 0.21673 0.84207 0.68586 1.00000
C21 C 0.79598 0.52860 0.14394 1.00000
C22 C 0.20402 0.47140 0.85606 1.00000
C23 C 0.15488 0.42575 0.23346 1.00000
C24 C 0.84512 0.57425 0.76654 1.00000
C25 C 0.09711 0.07104 0.39498 1.00000
C26 C 0.90289 0.92896 0.60502 1.00000
C27 C 0.03700 0.54164 0.28255 1.00000
C28 C 0.96300 0.45836 0.71745 1.00000
C29 C 0.13309 0.97234 0.31118 1.00000
C30 C 0.86691 0.02766 0.68882 1.00000
C31 C 0.81950 0.05930 0.23069 1.00000
C32 C 0.18050 0.94070 0.76931 1.00000
N1 N 0.31190 0.49332 0.38546 1.00000
N2 N 0.68810 0.50668 0.61454 1.00000
N3 N 0.66334 0.33864 0.43202 1.00000
N4 N 0.33666 0.66136 0.56798 1.00000
N5 N 0.46916 0.29559 0.27814 1.00000
N6 N 0.53084 0.70441 0.72186 1.00000
N7 N 0.06746 0.68590 0.44397 1.00000
N8 N 0.93254 0.31410 0.55603 1.00000
F1 F 0.19959 0.25080 0.09055 1.00000
F2 F 0.80041 0.74920 0.90945 1.00000
F3 F 0.84636 0.35369 0.00519 1.00000
F4 F 0.15364 0.64631 0.99481 1.00000
F5 F 0.73883 0.70277 0.28177 1.00000
F6 F 0.26117 0.29723 0.71823 1.00000
F7 F 0.62261 0.57594 0.09895 1.00000
F8 F 0.37739 0.42406 0.90105 1.00000
F9 F 0.69206 0.05010 0.15115 1.00000
F10 F 0.30794 0.94990 0.84885 1.00000
F11 F 0.03602 0.86977 0.15071 1.00000
F12 F 0.96398 0.13023 0.84929 1.00000
F13 F 0.30278 0.88169 0.30730 1.00000
F14 F 0.69722 0.11831 0.69270 1.00000
F15 F 0.23708 0.07379 0.47079 1.00000
F16 F 0.76292 0.92621 0.52921 1.00000
