TiHgMo2Se
Alexandria ALEXAlex-ID: agm001525751 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_2_spg123
TiMo7 Ti3Se4 Mo Hg
2016-11-16 18:09:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm001525751).
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 agm001525751
data_agm001525751
_cell_length_a 4.99935
_cell_length_b 4.90515
_cell_length_c 4.99935
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 122.59703
_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
Mo1 Mo 0.00000 0.00000 0.50000 1.00000
Mo2 Mo 0.50000 0.00000 0.00000 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.00000 0.50000 0.00000 1.00000
