MnTlH2OF4
Alexandria ALEXAlex-ID: agm005255174 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E4_39_spg15
MnTlF4 H2O
2022-12-13 06:56:45.153483
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005255174).
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 agm005255174
data_agm005255174
_cell_length_a 7.70429
_cell_length_b 7.70429
_cell_length_c 10.78798
_cell_angle_alpha 77.91223
_cell_angle_beta 77.91223
_cell_angle_gamma 52.02329
_cell_volume 490.85502
_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
Mn1 Mn 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.23944 0.76056 0.25000 1.00000
Mn4 Mn 0.76056 0.23944 0.75000 1.00000
Tl1 Tl 0.65315 0.18163 0.43999 1.00000
Tl2 Tl 0.81837 0.34685 0.06001 1.00000
Tl3 Tl 0.34685 0.81837 0.56001 1.00000
Tl4 Tl 0.18163 0.65315 0.93999 1.00000
H1 H 0.09246 0.26423 0.30300 1.00000
H2 H 0.73577 0.90754 0.19700 1.00000
H3 H 0.90754 0.73577 0.69700 1.00000
H4 H 0.26423 0.09246 0.80300 1.00000
H5 H 0.17797 0.41016 0.25271 1.00000
H6 H 0.58984 0.82203 0.24729 1.00000
H7 H 0.82203 0.58984 0.74729 1.00000
H8 H 0.41016 0.17797 0.75271 1.00000
O1 O 0.05637 0.41090 0.30544 1.00000
O2 O 0.58910 0.94363 0.19456 1.00000
O3 O 0.94363 0.58910 0.69456 1.00000
O4 O 0.41090 0.05637 0.80544 1.00000
F1 F 0.14773 0.64006 0.43464 1.00000
F2 F 0.35994 0.85227 0.06536 1.00000
F3 F 0.85227 0.35994 0.56536 1.00000
F4 F 0.64006 0.14773 0.93464 1.00000
F5 F 0.72930 0.77049 0.46512 1.00000
F6 F 0.22951 0.27070 0.03488 1.00000
F7 F 0.27070 0.22951 0.53488 1.00000
F8 F 0.77049 0.72930 0.96512 1.00000
F9 F 0.97176 0.88924 0.18276 1.00000
F10 F 0.11076 0.02824 0.31724 1.00000
F11 F 0.02824 0.11076 0.81724 1.00000
F12 F 0.88924 0.97176 0.68276 1.00000
F13 F 0.36112 0.48992 0.18926 1.00000
F14 F 0.51008 0.63888 0.31074 1.00000
F15 F 0.63888 0.51008 0.81074 1.00000
F16 F 0.48992 0.36112 0.68926 1.00000
