Ca5Tl2N
Alexandria ALEXAlex-ID: agm006010754 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_1190_spg62
Ca9Tl3N2 CaTl
2023-09-10 01:30:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010754).
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 agm006010754
data_agm006010754
_cell_length_a 7.02979
_cell_length_b 8.92078
_cell_length_c 14.45450
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 906.45975
_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 0.75000 0.70926 0.09543 1.00000
Ca2 Ca 0.25000 0.29074 0.90457 1.00000
Ca3 Ca 0.25000 0.79074 0.59543 1.00000
Ca4 Ca 0.75000 0.20926 0.40457 1.00000
Ca5 Ca 0.50310 0.66540 0.88690 1.00000
Ca6 Ca 0.49690 0.33460 0.11310 1.00000
Ca7 Ca 0.49690 0.83460 0.38690 1.00000
Ca8 Ca 0.00310 0.33460 0.11310 1.00000
Ca9 Ca 0.50310 0.16540 0.61310 1.00000
Ca10 Ca 0.99690 0.66540 0.88690 1.00000
Ca11 Ca 0.99690 0.16540 0.61310 1.00000
Ca12 Ca 0.00310 0.83460 0.38690 1.00000
Ca13 Ca 0.50000 0.00000 0.00000 1.00000
Ca14 Ca 0.50000 0.50000 0.50000 1.00000
Ca15 Ca 0.00000 0.00000 0.00000 1.00000
Ca16 Ca 0.00000 0.50000 0.50000 1.00000
Ca17 Ca 0.75000 0.97430 0.80289 1.00000
Ca18 Ca 0.25000 0.02570 0.19711 1.00000
Ca19 Ca 0.25000 0.52570 0.30289 1.00000
Ca20 Ca 0.75000 0.47430 0.69711 1.00000
Tl1 Tl 0.75000 0.51770 0.28586 1.00000
Tl2 Tl 0.25000 0.48230 0.71414 1.00000
Tl3 Tl 0.25000 0.98230 0.78586 1.00000
Tl4 Tl 0.75000 0.01770 0.21414 1.00000
Tl5 Tl 0.75000 0.82552 0.59274 1.00000
Tl6 Tl 0.25000 0.17448 0.40726 1.00000
Tl7 Tl 0.25000 0.67448 0.09274 1.00000
Tl8 Tl 0.75000 0.32552 0.90726 1.00000
N1 N 0.75000 0.82600 0.93984 1.00000
N2 N 0.25000 0.17400 0.06016 1.00000
N3 N 0.25000 0.67400 0.43984 1.00000
N4 N 0.75000 0.32600 0.56016 1.00000
