Li2CaZnH4
Alexandria ALEXAlex-ID: agm090993201 · Space group: Pbcm (#57)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_2148_spg57
Ca4Zn51 CaZnH4 LiH CaH2
2025-05-26 22:32:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090993201).
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 agm090993201
data_agm090993201
_cell_length_a 8.59529
_cell_length_b 3.84150
_cell_length_c 11.24766
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00970
_cell_angle_gamma 90.00000
_cell_volume 371.38442
_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
Li1 Li 0.02952 0.02879 0.84234 1.00000
Li2 Li 0.97048 0.02879 0.15766 1.00000
Li3 Li 0.52980 0.02900 0.15762 1.00000
Li4 Li 0.47020 0.02900 0.84238 1.00000
Li5 Li 0.02979 0.53321 0.34237 1.00000
Li6 Li 0.97021 0.53321 0.65763 1.00000
Li7 Li 0.52950 0.53387 0.65762 1.00000
Li8 Li 0.47050 0.53387 0.34238 1.00000
Ca1 Ca 0.74989 0.11603 0.50140 1.00000
Ca2 Ca 0.25011 0.11603 0.49860 1.00000
Ca3 Ca 0.75003 0.44677 0.00143 1.00000
Ca4 Ca 0.24997 0.44677 0.99857 1.00000
Zn1 Zn 0.74987 0.89057 0.76662 1.00000
Zn2 Zn 0.25013 0.89057 0.23338 1.00000
Zn3 Zn 0.75011 0.67098 0.26668 1.00000
Zn4 Zn 0.24989 0.67098 0.73332 1.00000
H1 H 0.58775 0.04959 0.68409 1.00000
H2 H 0.41225 0.04959 0.31591 1.00000
H3 H 0.08795 0.04912 0.31586 1.00000
H4 H 0.91205 0.04912 0.68414 1.00000
H5 H 0.58798 0.51342 0.18394 1.00000
H6 H 0.41202 0.51342 0.81606 1.00000
H7 H 0.08771 0.51312 0.81587 1.00000
H8 H 0.91229 0.51312 0.18413 1.00000
H9 H 0.00000 0.38536 0.50000 1.00000
H10 H 0.50000 0.38636 0.50000 1.00000
H11 H 0.00000 0.17684 0.00000 1.00000
H12 H 0.50000 0.17701 0.00000 1.00000
H13 H 0.24981 0.96002 0.87740 1.00000
H14 H 0.75019 0.96002 0.12260 1.00000
H15 H 0.25013 0.60273 0.37751 1.00000
H16 H 0.74987 0.60273 0.62249 1.00000
