ThC2BrO6
Alexandria ALEXAlex-ID: agm004944288 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_485_spg15
Th(CO3)2 Br
2022-07-21 20:22:50.938158
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004944288).
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 agm004944288
data_agm004944288
_cell_length_a 6.54371
_cell_length_b 6.54371
_cell_length_c 8.18287
_cell_angle_alpha 110.02189
_cell_angle_beta 110.02189
_cell_angle_gamma 87.89113
_cell_volume 308.03113
_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
Th1 Th 0.56840 0.43160 0.25000 1.00000
Th2 Th 0.43160 0.56840 0.75000 1.00000
C1 C 0.41287 0.11754 0.75758 1.00000
C2 C 0.88246 0.58713 0.74242 1.00000
C3 C 0.58713 0.88246 0.24242 1.00000
C4 C 0.11754 0.41287 0.25758 1.00000
Br1 Br 0.09790 0.90210 0.25000 1.00000
Br2 Br 0.90210 0.09790 0.75000 1.00000
O1 O 0.92245 0.41432 0.25769 1.00000
O2 O 0.58568 0.07755 0.24231 1.00000
O3 O 0.07755 0.58568 0.74231 1.00000
O4 O 0.41432 0.92245 0.75769 1.00000
O5 O 0.16802 0.35287 0.11025 1.00000
O6 O 0.64713 0.83198 0.38975 1.00000
O7 O 0.83198 0.64713 0.88975 1.00000
O8 O 0.35287 0.16802 0.61025 1.00000
O9 O 0.28711 0.47807 0.41465 1.00000
O10 O 0.52193 0.71289 0.08535 1.00000
O11 O 0.71289 0.52193 0.58535 1.00000
O12 O 0.47807 0.28711 0.91465 1.00000
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