Ca4TlN2
Alexandria ALEXAlex-ID: agm096460074 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_21_spg44
Ca4TlN2
2025-04-11 10:02:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096460074).
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 agm096460074
data_agm096460074
_cell_length_a 3.54721
_cell_length_b 4.95142
_cell_length_c 9.54752
_cell_angle_alpha 74.92444
_cell_angle_beta 79.43341
_cell_angle_gamma 89.98709
_cell_volume 158.97363
_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 0.89233 0.32345 0.13985 1.00000
Ca2 Ca 0.71541 0.14335 0.49865 1.00000
Ca3 Ca 0.28461 0.71376 0.35850 1.00000
Ca4 Ca 0.10766 0.53370 0.71728 1.00000
Tl1 Tl 0.50000 0.92862 0.92857 1.00000
N1 N 0.30644 0.23616 0.31390 1.00000
N2 N 0.69356 0.62097 0.54324 1.00000
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