GaC2NCl4
Alexandria ALEXAlex-ID: agm005255049 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_1528_spg62
CCl4 N2Cl GaCl3 C
2024-11-11 23:34:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255049).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005255049
data_agm005255049
_cell_length_a 7.47121
_cell_length_b 10.25868
_cell_length_c 13.20544
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1012.12776
_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
Ga1 Ga 0.25000 0.26549 0.05036 1.00000
Ga2 Ga 0.25000 0.23451 0.55036 1.00000
Ga3 Ga 0.75000 0.73451 0.94964 1.00000
Ga4 Ga 0.75000 0.76549 0.44964 1.00000
C1 C 0.25000 0.83128 0.08068 1.00000
C2 C 0.25000 0.66872 0.58068 1.00000
C3 C 0.75000 0.16872 0.91932 1.00000
C4 C 0.75000 0.33128 0.41932 1.00000
C5 C 0.25000 0.02988 0.19528 1.00000
C6 C 0.25000 0.47012 0.69528 1.00000
C7 C 0.75000 0.97012 0.80472 1.00000
C8 C 0.75000 0.52988 0.30472 1.00000
N1 N 0.25000 0.93371 0.12428 1.00000
N2 N 0.25000 0.56629 0.62428 1.00000
N3 N 0.75000 0.06629 0.87572 1.00000
N4 N 0.75000 0.43371 0.37572 1.00000
Cl1 Cl 0.25000 0.18986 0.90018 1.00000
Cl2 Cl 0.25000 0.31014 0.40018 1.00000
Cl3 Cl 0.75000 0.81014 0.09982 1.00000
Cl4 Cl 0.75000 0.68986 0.59982 1.00000
Cl5 Cl 0.04552 0.14910 0.14912 1.00000
Cl6 Cl 0.45448 0.35090 0.64912 1.00000
Cl7 Cl 0.54552 0.85090 0.85088 1.00000
Cl8 Cl 0.95448 0.64910 0.35088 1.00000
Cl9 Cl 0.95448 0.85090 0.85088 1.00000
Cl10 Cl 0.54552 0.64910 0.35088 1.00000
Cl11 Cl 0.45448 0.14910 0.14912 1.00000
Cl12 Cl 0.04552 0.35090 0.64912 1.00000
Cl13 Cl 0.25000 0.46670 0.08668 1.00000
Cl14 Cl 0.25000 0.03330 0.58668 1.00000
Cl15 Cl 0.75000 0.53330 0.91332 1.00000
Cl16 Cl 0.75000 0.96670 0.41332 1.00000
