Ca8TlH6
Alexandria ALEXAlex-ID: agm072833971 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_3_spg148
Ca8Tl3 Ca CaH2
2024-10-06 08:26:39.751027
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072833971).
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 agm072833971
data_agm072833971
_cell_length_a 6.90384
_cell_length_b 6.90384
_cell_length_c 6.90384
_cell_angle_alpha 95.28228
_cell_angle_beta 95.28228
_cell_angle_gamma 95.28228
_cell_volume 324.58658
_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 0.30443 0.30443 0.30443 1.00000
Ca2 Ca 0.69557 0.69557 0.69557 1.00000
Ca3 Ca 0.10878 0.40520 0.76255 1.00000
Ca4 Ca 0.76255 0.10878 0.40520 1.00000
Ca5 Ca 0.40520 0.76255 0.10878 1.00000
Ca6 Ca 0.89122 0.59480 0.23745 1.00000
Ca7 Ca 0.23745 0.89122 0.59480 1.00000
Ca8 Ca 0.59480 0.23745 0.89122 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
H1 H 0.62390 0.34626 0.23308 1.00000
H2 H 0.23308 0.62390 0.34626 1.00000
H3 H 0.34626 0.23308 0.62390 1.00000
H4 H 0.37610 0.65374 0.76692 1.00000
H5 H 0.76692 0.37610 0.65374 1.00000
H6 H 0.65374 0.76692 0.37610 1.00000
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