Ca(Tl3As4)2
Alexandria ALEXAlex-ID: agm072918917 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_1122_spg2
TlAs CaAs3 Tl
2024-10-05 13:29:49.279336
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072918917).
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 agm072918917
data_agm072918917
_cell_length_a 7.56442
_cell_length_b 8.17481
_cell_length_c 8.23633
_cell_angle_alpha 72.15658
_cell_angle_beta 73.50031
_cell_angle_gamma 67.22005
_cell_volume 438.99377
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.44055 0.35086 0.42725 1.00000
Tl2 Tl 0.50410 0.82481 0.92382 1.00000
Tl3 Tl 0.02073 0.72689 0.72067 1.00000
Tl4 Tl 0.55945 0.64914 0.57275 1.00000
Tl5 Tl 0.49590 0.17519 0.07618 1.00000
Tl6 Tl 0.97927 0.27311 0.27933 1.00000
As1 As 0.18276 0.10089 0.62068 1.00000
As2 As 0.81724 0.89911 0.37932 1.00000
As3 As 0.18944 0.29493 0.80632 1.00000
As4 As 0.18329 0.58921 0.12381 1.00000
As5 As 0.81071 0.22416 0.68430 1.00000
As6 As 0.81056 0.70507 0.19368 1.00000
As7 As 0.81671 0.41079 0.87619 1.00000
As8 As 0.18929 0.77584 0.31570 1.00000
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