NaCu2H8Se
Alexandria ALEXAlex-ID: agm007206262 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1587_spg2
CuH4 NaHSe Cu
2024-01-28 17:28:55.523487
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007206262).
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 agm007206262
data_agm007206262
_cell_length_a 5.14536
_cell_length_b 6.71840
_cell_length_c 4.08416
_cell_angle_alpha 109.63521
_cell_angle_beta 90.02439
_cell_angle_gamma 96.23558
_cell_volume 132.08442
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.76317 0.49961 0.50247 1.00000
Cu2 Cu 0.23683 0.50039 0.49753 1.00000
H1 H 0.74091 0.92927 0.47104 1.00000
H2 H 0.49051 0.93992 0.97766 1.00000
H3 H 0.25909 0.07073 0.52896 1.00000
H4 H 0.97552 0.31581 0.38832 1.00000
H5 H 0.02448 0.68419 0.61168 1.00000
H6 H 0.23992 0.94981 0.47856 1.00000
H7 H 0.76008 0.05019 0.52144 1.00000
H8 H 0.50949 0.06008 0.02234 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
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