MgTlH5
Alexandria ALEXAlex-ID: agm007354852 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_917_spg15
MgH6 Tl MgH2
2024-02-08 20:57:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354852).
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 agm007354852
data_agm007354852
_cell_length_a 8.76778
_cell_length_b 8.76778
_cell_length_c 6.16139
_cell_angle_alpha 86.63766
_cell_angle_beta 86.63766
_cell_angle_gamma 156.50599
_cell_volume 180.81733
_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
Mg1 Mg 0.03061 0.96939 0.25000 1.00000
Mg2 Mg 0.96939 0.03061 0.75000 1.00000
Tl1 Tl 0.34812 0.65188 0.25000 1.00000
Tl2 Tl 0.65188 0.34812 0.75000 1.00000
H1 H 0.09607 0.22434 0.41382 1.00000
H2 H 0.51483 0.14780 0.52868 1.00000
H3 H 0.43310 0.56690 0.75000 1.00000
H4 H 0.85220 0.48517 0.97132 1.00000
H5 H 0.22434 0.09607 0.91382 1.00000
H6 H 0.77566 0.90393 0.08618 1.00000
H7 H 0.14780 0.51483 0.02868 1.00000
H8 H 0.56690 0.43310 0.25000 1.00000
H9 H 0.48517 0.85220 0.47132 1.00000
H10 H 0.90393 0.77566 0.58618 1.00000
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