CaTl2H6Pd
Alexandria ALEXAlex-ID: agm071576834 · Space group: P4_12_12 (#92)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2679_spg212
CaH3Pd TlH3 Tl
2025-05-27 01:46:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071576834).
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 agm071576834
data_agm071576834
_cell_length_a 9.21813
_cell_length_b 9.21813
_cell_length_c 7.16625
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 608.94441
_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 0.61961 0.38039 0.25000 1.00000
Ca2 Ca 0.38039 0.61961 0.75000 1.00000
Ca3 Ca 0.11961 0.11961 0.50000 1.00000
Ca4 Ca 0.88039 0.88039 0.00000 1.00000
Tl1 Tl 0.31295 0.07684 0.07331 1.00000
Tl2 Tl 0.68705 0.92316 0.57331 1.00000
Tl3 Tl 0.81295 0.42316 0.67669 1.00000
Tl4 Tl 0.18705 0.57684 0.17669 1.00000
Tl5 Tl 0.07684 0.31295 0.92669 1.00000
Tl6 Tl 0.92316 0.68705 0.42669 1.00000
Tl7 Tl 0.42316 0.81295 0.32331 1.00000
Tl8 Tl 0.57684 0.18705 0.82331 1.00000
H1 H 0.32057 0.37380 0.72668 1.00000
H2 H 0.67943 0.62620 0.22668 1.00000
H3 H 0.82057 0.12620 0.02332 1.00000
H4 H 0.17943 0.87380 0.52332 1.00000
H5 H 0.63467 0.82540 0.03344 1.00000
H6 H 0.86533 0.32540 0.21656 1.00000
H7 H 0.36533 0.17460 0.53344 1.00000
H8 H 0.13467 0.67460 0.71656 1.00000
H9 H 0.03274 0.13186 0.19345 1.00000
H10 H 0.53274 0.36814 0.55655 1.00000
H11 H 0.46726 0.63186 0.05655 1.00000
H12 H 0.96726 0.86814 0.69345 1.00000
H13 H 0.37380 0.32057 0.27332 1.00000
H14 H 0.62620 0.67943 0.77332 1.00000
H15 H 0.12620 0.82057 0.97668 1.00000
H16 H 0.87380 0.17943 0.47668 1.00000
H17 H 0.82540 0.63467 0.96656 1.00000
H18 H 0.32540 0.86533 0.78344 1.00000
H19 H 0.17460 0.36533 0.46656 1.00000
H20 H 0.67460 0.13467 0.28344 1.00000
H21 H 0.13186 0.03274 0.80655 1.00000
H22 H 0.36814 0.53274 0.44345 1.00000
H23 H 0.63186 0.46726 0.94345 1.00000
H24 H 0.86814 0.96726 0.30655 1.00000
Pd1 Pd 0.14527 0.85473 0.75000 1.00000
Pd2 Pd 0.85473 0.14527 0.25000 1.00000
Pd3 Pd 0.64527 0.64527 0.00000 1.00000
Pd4 Pd 0.35473 0.35473 0.50000 1.00000
