CaAc2TlNi
Alexandria ALEXAlex-ID: agm004989136 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_2_spg123
AcNi CaAcTl
2022-07-03 23:41:42.939070
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004989136).
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 agm004989136
data_agm004989136
_cell_length_a 5.60632
_cell_length_b 5.60625
_cell_length_c 5.49280
_cell_angle_alpha 89.99821
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 172.64112
_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 0.99999 0.49978 1.00000
Ac1 Ac 1.00000 0.49999 0.99990 1.00000
Ac2 Ac 0.50000 0.99998 0.99994 1.00000
Tl1 Tl 0.50000 0.50003 0.50063 1.00000
Ni1 Ni 0.00000 0.00001 0.99975 1.00000
