Tl2Cr(ClF)2
Alexandria ALEXAlex-ID: agm017278781 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_13_spg12
TlCl CrF2
2025-04-18 01:50:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017278781).
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 agm017278781
data_agm017278781
_cell_length_a 7.33999
_cell_length_b 7.33999
_cell_length_c 7.66400
_cell_angle_alpha 52.58507
_cell_angle_beta 127.41493
_cell_angle_gamma 148.56297
_cell_volume 167.03480
_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
Tl1 Tl 0.17890 0.82110 0.14701 1.00000
Tl2 Tl 0.82110 0.17890 0.85299 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Cl1 Cl 0.55106 0.44894 0.33864 1.00000
Cl2 Cl 0.44894 0.55106 0.66136 1.00000
F1 F 0.17304 0.82696 0.78197 1.00000
F2 F 0.82696 0.17304 0.21803 1.00000
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