Pr8Si3CBr4
Alexandria ALEXAlex-ID: agm004714435 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_65_spg12
Pr2CBr Pr3Si2 Pr3SiBr3
2023-02-03 08:34:06.752559
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004714435).
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 agm004714435
data_agm004714435
_cell_length_a 8.38695
_cell_length_b 8.92054
_cell_length_c 8.38678
_cell_angle_alpha 118.04646
_cell_angle_beta 120.00064
_cell_angle_gamma 90.00000
_cell_volume 456.33441
_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
Pr1 Pr 0.21989 0.69816 0.97829 1.00000
Pr2 Pr 0.22002 0.69825 0.44004 1.00000
Pr3 Pr 0.26245 0.28737 0.52490 1.00000
Pr4 Pr 0.75840 0.69816 0.97829 1.00000
Pr5 Pr 0.24160 0.30184 0.02171 1.00000
Pr6 Pr 0.73755 0.71263 0.47510 1.00000
Pr7 Pr 0.77998 0.30175 0.55996 1.00000
Pr8 Pr 0.78011 0.30184 0.02171 1.00000
Si1 Si 0.50000 0.50000 0.00000 1.00000
Si2 Si 0.50000 0.50000 0.50000 1.00000
Si3 Si 0.00000 0.50000 0.50000 1.00000
C1 C 0.00000 0.50000 0.00000 1.00000
Br1 Br 0.50000 0.00000 0.00000 1.00000
Br2 Br 0.50000 0.00000 0.50000 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
Br4 Br 0.00000 0.00000 0.50000 1.00000
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