Ca8H4Pb
Alexandria ALEXAlex-ID: agm098044988 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1388_spg6
Ca3H2Pb CaH2 Ca
2025-06-15 15:06:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098044988).
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 agm098044988
data_agm098044988
_cell_length_a 3.80402
_cell_length_b 10.05782
_cell_length_c 10.01298
_cell_angle_alpha 60.66111
_cell_angle_beta 89.99720
_cell_angle_gamma 89.99538
_cell_volume 333.96027
_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
Ca1 Ca 0.84604 0.31643 0.97765 1.00000
Ca2 Ca 0.84615 0.75179 0.25781 1.00000
Ca3 Ca 0.84615 0.71143 0.63595 1.00000
Ca4 Ca 0.84618 0.04981 0.69214 1.00000
Ca5 Ca 0.34616 0.05042 0.33640 1.00000
Ca6 Ca 0.84618 0.36935 0.30639 1.00000
Ca7 Ca 0.34612 0.42106 0.60568 1.00000
Ca8 Ca 0.34616 0.67614 0.97891 1.00000
H1 H 0.84616 0.61735 0.12013 1.00000
H2 H 0.34624 0.33034 0.16210 1.00000
H3 H 0.84612 0.56189 0.52039 1.00000
H4 H 0.84617 0.10597 0.42175 1.00000
Pb1 Pb 0.34617 0.03803 0.98469 1.00000
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