Ca2Th3NpBi6
Alexandria ALEXAlex-ID: agm026249003 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
CaThBi2 Th3Bi4 ThBi2 Np2Bi
2025-03-25 05:13:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026249003).
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 agm026249003
data_agm026249003
_cell_length_a 10.27464
_cell_length_b 10.27464
_cell_length_c 9.19377
_cell_angle_alpha 77.34616
_cell_angle_beta 102.65384
_cell_angle_gamma 154.09935
_cell_volume 413.10764
_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 0.16791 0.83209 0.33586 1.00000
Ca2 Ca 0.83209 0.16791 0.66414 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Th2 Th 0.16719 0.83281 0.83343 1.00000
Th3 Th 0.83281 0.16719 0.16657 1.00000
Np1 Np 0.50000 0.50000 0.00000 1.00000
Bi1 Bi 0.66605 0.33395 0.08294 1.00000
Bi2 Bi 0.33418 0.66582 0.41518 1.00000
Bi3 Bi 0.33395 0.66605 0.91706 1.00000
Bi4 Bi 0.99955 0.00045 0.75261 1.00000
Bi5 Bi 0.00045 0.99955 0.24739 1.00000
Bi6 Bi 0.66582 0.33418 0.58482 1.00000
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