NaTlH2
Alexandria ALEXAlex-ID: agm075401686 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12685_spg8
NaH7 Tl NaH
2025-05-26 20:03:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075401686).
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 agm075401686
data_agm075401686
_cell_length_a 3.43275
_cell_length_b 6.94955
_cell_length_c 9.35524
_cell_angle_alpha 103.53939
_cell_angle_beta 99.70131
_cell_angle_gamma 76.85852
_cell_volume 209.72238
_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 0.23819 0.21809 0.65266 1.00000
Na2 Na 0.77340 0.92523 0.33781 1.00000
Na3 Na 0.00388 0.06269 0.01216 1.00000
Tl1 Tl 0.87155 0.76747 0.67350 1.00000
Tl2 Tl 0.22679 0.41495 0.33857 1.00000
Tl3 Tl 0.71060 0.58740 0.00437 1.00000
H1 H 0.37574 0.89033 0.50194 1.00000
H2 H 0.52670 0.17117 0.18443 1.00000
H3 H 0.56149 0.83588 0.90104 1.00000
H4 H 0.84432 0.08484 0.76297 1.00000
H5 H 0.20845 0.76394 0.14165 1.00000
H6 H 0.65889 0.27802 0.48891 1.00000
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