Na5Tl2Se5
Alexandria ALEXAlex-ID: agm005645057 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_0_spg12
NaTlSe Na7Tl3Se8 Na2Se
2023-06-19 03:34:04.955249
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005645057).
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 agm005645057
data_agm005645057
_cell_length_a 4.21368
_cell_length_b 7.23368
_cell_length_c 12.13139
_cell_angle_alpha 106.67675
_cell_angle_beta 89.99999
_cell_angle_gamma 106.93306
_cell_volume 337.44758
_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 0.50000 0.00000 0.50000 1.00000
Na2 Na 0.65586 0.31172 0.04439 1.00000
Na3 Na 0.73772 0.47544 0.35919 1.00000
Na4 Na 0.26228 0.52456 0.64081 1.00000
Na5 Na 0.34414 0.68828 0.95561 1.00000
Tl1 Tl 0.04312 0.08624 0.78774 1.00000
Tl2 Tl 0.95688 0.91376 0.21226 1.00000
Se1 Se 0.11059 0.22117 0.40928 1.00000
Se2 Se 0.68676 0.37353 0.80248 1.00000
Se3 Se 0.31324 0.62647 0.19752 1.00000
Se4 Se 0.88941 0.77883 0.59072 1.00000
Se5 Se 0.00000 0.00000 0.00000 1.00000
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