H6C4S
Alexandria ALEXAlex-ID: agm091250352 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_1241_spg64
CS14 H4C C
2025-05-29 03:14:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091250352).
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 agm091250352
data_agm091250352
_cell_length_a 8.00690
_cell_length_b 8.00690
_cell_length_c 8.99829
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 122.25183
_cell_volume 487.87700
_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
H1 H 0.90880 0.05502 0.30847 1.00000
H2 H 0.59120 0.44498 0.80847 1.00000
H3 H 0.55502 0.40880 0.19153 1.00000
H4 H 0.94498 0.09120 0.69153 1.00000
H5 H 0.09120 0.94498 0.69153 1.00000
H6 H 0.40880 0.55502 0.19153 1.00000
H7 H 0.44498 0.59120 0.80847 1.00000
H8 H 0.05502 0.90880 0.30847 1.00000
H9 H 0.65547 0.97707 0.30086 1.00000
H10 H 0.84453 0.52293 0.80086 1.00000
H11 H 0.47707 0.15547 0.19914 1.00000
H12 H 0.02293 0.34453 0.69914 1.00000
H13 H 0.34453 0.02293 0.69914 1.00000
H14 H 0.15547 0.47707 0.19914 1.00000
H15 H 0.52293 0.84453 0.80086 1.00000
H16 H 0.97707 0.65547 0.30086 1.00000
H17 H 0.57859 0.74832 0.51909 1.00000
H18 H 0.92141 0.75168 0.01909 1.00000
H19 H 0.24832 0.07859 0.98091 1.00000
H20 H 0.25168 0.42141 0.48091 1.00000
H21 H 0.42141 0.25168 0.48091 1.00000
H22 H 0.07859 0.24832 0.98091 1.00000
H23 H 0.75168 0.92141 0.01909 1.00000
H24 H 0.74832 0.57859 0.51909 1.00000
C1 C 0.77462 0.99873 0.37551 1.00000
C2 C 0.72538 0.50127 0.87551 1.00000
C3 C 0.49873 0.27462 0.12449 1.00000
C4 C 0.00127 0.22538 0.62449 1.00000
C5 C 0.22538 0.00127 0.62449 1.00000
C6 C 0.27462 0.49873 0.12449 1.00000
C7 C 0.50127 0.72538 0.87551 1.00000
C8 C 0.99873 0.77462 0.37551 1.00000
C9 C 0.71516 0.81116 0.45473 1.00000
C10 C 0.78484 0.68884 0.95473 1.00000
C11 C 0.31116 0.21516 0.04527 1.00000
C12 C 0.18884 0.28484 0.54527 1.00000
C13 C 0.28484 0.18884 0.54527 1.00000
C14 C 0.21516 0.31116 0.04527 1.00000
C15 C 0.68884 0.78484 0.95473 1.00000
C16 C 0.81116 0.71516 0.45473 1.00000
S1 S 0.80581 0.19419 0.50000 1.00000
S2 S 0.69419 0.30581 0.00000 1.00000
S3 S 0.19419 0.80581 0.50000 1.00000
S4 S 0.30581 0.69419 0.00000 1.00000
