H3CSe
Alexandria ALEXAlex-ID: agm005233076 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4607_spg43
H4C Se C
2024-10-04 23:26:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233076).
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 agm005233076
data_agm005233076
_cell_length_a 5.53006
_cell_length_b 10.41452
_cell_length_c 11.48131
_cell_angle_alpha 86.33403
_cell_angle_beta 76.06453
_cell_angle_gamma 74.60346
_cell_volume 618.74748
_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 0.98828 0.01775 0.22296 1.00000
H2 H 0.22899 0.98225 0.77704 1.00000
H3 H 0.46124 0.51775 0.27704 1.00000
H4 H 0.25603 0.48225 0.72296 1.00000
H5 H 0.67023 0.12352 0.22214 1.00000
H6 H 0.01590 0.87648 0.77786 1.00000
H7 H 0.14237 0.62352 0.27786 1.00000
H8 H 0.04376 0.37648 0.72214 1.00000
H9 H 0.91912 0.09656 0.08661 1.00000
H10 H 0.10230 0.90344 0.91339 1.00000
H11 H 0.25573 0.59656 0.41339 1.00000
H12 H 0.26569 0.40344 0.58661 1.00000
H13 H 0.18280 0.04265 0.42934 1.00000
H14 H 0.65479 0.95735 0.57066 1.00000
H15 H 0.86214 0.54265 0.07066 1.00000
H16 H 0.47546 0.45735 0.92934 1.00000
H17 H 0.35119 0.16953 0.43027 1.00000
H18 H 0.95099 0.83047 0.56973 1.00000
H19 H 0.03146 0.66953 0.06973 1.00000
H20 H 0.77072 0.33047 0.93027 1.00000
H21 H 0.12873 0.13646 0.56341 1.00000
H22 H 0.82860 0.86354 0.43659 1.00000
H23 H 0.94214 0.63646 0.93659 1.00000
H24 H 0.51519 0.36354 0.06341 1.00000
C1 C 0.87772 0.10644 0.18452 1.00000
C2 C 0.16868 0.89356 0.81548 1.00000
C3 C 0.31224 0.60644 0.31548 1.00000
C4 C 0.23416 0.39356 0.68452 1.00000
C5 C 0.17172 0.13962 0.46496 1.00000
C6 C 0.77629 0.86038 0.53504 1.00000
C7 C 0.88667 0.63962 0.03504 1.00000
C8 C 0.56133 0.36038 0.96496 1.00000
Se1 Se 0.99194 0.26366 0.21299 1.00000
Se2 Se 0.46859 0.73634 0.78701 1.00000
Se3 Se 0.45493 0.76366 0.28701 1.00000
Se4 Se 0.50560 0.23634 0.71299 1.00000
Se5 Se 0.88060 0.27602 0.42411 1.00000
Se6 Se 0.58073 0.72398 0.57589 1.00000
Se7 Se 0.55471 0.77602 0.07589 1.00000
Se8 Se 0.40662 0.22398 0.92411 1.00000
