Na2CaH7
Alexandria ALEXAlex-ID: agm097685671 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_758_spg6
CaH10 CaH2 NaH
2025-04-29 08:58:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097685671).
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
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# CIF generated by HEAS from Alexandria entry agm097685671
data_agm097685671
_cell_length_a 3.41471
_cell_length_b 3.45932
_cell_length_c 11.64149
_cell_angle_alpha 98.15120
_cell_angle_beta 75.66465
_cell_angle_gamma 89.99353
_cell_volume 131.79928
_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 0.64637 0.93645 0.27595 1.00000
Na2 Na 0.05040 0.69349 0.77170 1.00000
Ca1 Ca 0.34392 0.31332 0.01866 1.00000
H1 H 0.52287 0.21199 0.80693 1.00000
H2 H 0.72511 0.37952 0.15691 1.00000
H3 H 0.33949 0.08295 0.58120 1.00000
H4 H 0.32366 0.50252 0.41360 1.00000
H5 H 0.87813 0.79445 0.97914 1.00000
H6 H 0.12250 0.07819 0.57266 1.00000
H7 H 0.54756 0.50712 0.42325 1.00000
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