TlAgAs
Alexandria ALEXAlex-ID: agm005636629 · Space group: Pmma (#51)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_337_spg51
Ag TlAs
2023-06-16 21:39:08.429484
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005636629).
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 agm005636629
data_agm005636629
_cell_length_a 4.65455
_cell_length_b 7.18982
_cell_length_c 12.78298
_cell_angle_alpha 89.99999
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 427.78791
_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
Tl1 Tl 1.00000 0.26964 0.96626 1.00000
Tl2 Tl 0.00000 0.73036 0.03374 1.00000
Tl3 Tl 1.00000 0.26964 0.53374 1.00000
Tl4 Tl 0.00000 0.73036 0.46626 1.00000
Tl5 Tl 0.00000 0.09626 0.25000 1.00000
Tl6 Tl 1.00000 0.90374 0.75000 1.00000
Ag1 Ag 0.50000 0.40516 0.12961 1.00000
Ag2 Ag 0.50000 0.59484 0.87039 1.00000
Ag3 Ag 0.50000 0.40516 0.37039 1.00000
Ag4 Ag 0.50000 0.59484 0.62961 1.00000
Ag5 Ag 0.50000 0.75007 0.25000 1.00000
Ag6 Ag 0.50000 0.24993 0.75000 1.00000
As1 As 0.50000 0.03420 0.09729 1.00000
As2 As 0.50000 0.96580 0.90271 1.00000
As3 As 0.50000 0.03420 0.40271 1.00000
As4 As 0.50000 0.96580 0.59729 1.00000
As5 As 1.00000 0.52302 0.25000 1.00000
As6 As 0.00000 0.47698 0.75000 1.00000
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