TcAgSe2
Alexandria ALEXAlex-ID: agm003144336 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2848_spg15
Ag TcSe2
2023-03-26 19:15:10.013447
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003144336).
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 agm003144336
data_agm003144336
_cell_length_a 16.41072
_cell_length_b 7.52840
_cell_length_c 7.52840
_cell_angle_alpha 79.53666
_cell_angle_beta 111.66199
_cell_angle_gamma 68.33801
_cell_volume 746.99570
_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
Se1 Se 0.97109 0.80067 0.64194 1.00000
Se2 Se 0.52891 0.14194 0.30067 1.00000
Se3 Se 0.02891 0.19933 0.35806 1.00000
Se4 Se 0.47109 0.85806 0.69933 1.00000
Se5 Se 0.71910 0.30622 0.12723 1.00000
Se6 Se 0.78090 0.62723 0.80622 1.00000
Se7 Se 0.28090 0.69378 0.87277 1.00000
Se8 Se 0.21910 0.37277 0.19378 1.00000
Se9 Se 0.58114 0.62345 0.34224 1.00000
Se10 Se 0.91886 0.84224 0.12345 1.00000
Se11 Se 0.41886 0.37655 0.65776 1.00000
Se12 Se 0.08114 0.15776 0.87655 1.00000
Se13 Se 0.75000 0.22263 0.72263 1.00000
Se14 Se 0.25000 0.77737 0.27737 1.00000
Se15 Se 0.75000 0.70668 0.20668 1.00000
Se16 Se 0.25000 0.29332 0.79332 1.00000
Tc1 Tc 0.17397 0.11108 0.29196 1.00000
Tc2 Tc 0.32603 0.79196 0.61108 1.00000
Tc3 Tc 0.82603 0.88892 0.70804 1.00000
Tc4 Tc 0.67397 0.20804 0.38892 1.00000
Tc5 Tc 0.30945 0.16479 0.56355 1.00000
Tc6 Tc 0.19055 0.06355 0.66479 1.00000
Tc7 Tc 0.69055 0.83521 0.43645 1.00000
Tc8 Tc 0.80945 0.93645 0.33521 1.00000
Ag1 Ag 0.42821 0.53287 0.29651 1.00000
Ag2 Ag 0.07179 0.79651 0.03287 1.00000
Ag3 Ag 0.57179 0.46713 0.70349 1.00000
Ag4 Ag 0.92821 0.20349 0.96713 1.00000
Ag5 Ag 0.41651 0.87219 0.99852 1.00000
Ag6 Ag 0.08349 0.49852 0.37219 1.00000
Ag7 Ag 0.58349 0.12781 0.00148 1.00000
Ag8 Ag 0.91651 0.50148 0.62781 1.00000
