CrPC5Br3O5
Alexandria ALEXAlex-ID: agm005249238 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D5E5_4_spg2
CO2 CrBr3 Cr(PO3)3 Br C
2023-05-14 07:36:15.113408
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249238).
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 agm005249238
data_agm005249238
_cell_length_a 7.11589
_cell_length_b 7.17453
_cell_length_c 14.38802
_cell_angle_alpha 88.42289
_cell_angle_beta 87.26602
_cell_angle_gamma 87.56381
_cell_volume 732.81518
_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
Cr1 Cr 0.77947 0.21932 0.32574 1.00000
Cr2 Cr 0.22053 0.78068 0.67426 1.00000
P1 P 0.31790 0.81188 0.82484 1.00000
P2 P 0.68210 0.18812 0.17516 1.00000
C1 C 0.01143 0.08659 0.29218 1.00000
C2 C 0.33114 0.00849 0.63165 1.00000
C3 C 0.88782 0.45031 0.28627 1.00000
C4 C 0.87324 0.24709 0.44604 1.00000
C5 C 0.66886 0.99151 0.36835 1.00000
C6 C 0.54752 0.34664 0.36505 1.00000
C7 C 0.45248 0.65336 0.63495 1.00000
C8 C 0.98857 0.91341 0.70782 1.00000
C9 C 0.11218 0.54969 0.71373 1.00000
C10 C 0.12676 0.75291 0.55396 1.00000
Br1 Br 0.56401 0.63101 0.86935 1.00000
Br2 Br 0.10594 0.74437 0.94016 1.00000
Br3 Br 0.43599 0.36899 0.13065 1.00000
Br4 Br 0.89406 0.25563 0.05984 1.00000
Br5 Br 0.40125 0.09222 0.86759 1.00000
Br6 Br 0.59875 0.90778 0.13241 1.00000
O1 O 0.04534 0.41036 0.73689 1.00000
O2 O 0.59307 0.58063 0.60917 1.00000
O3 O 0.95466 0.58964 0.26311 1.00000
O4 O 0.15400 0.00799 0.27513 1.00000
O5 O 0.06536 0.73814 0.48141 1.00000
O6 O 0.60116 0.85613 0.39696 1.00000
O7 O 0.39884 0.14387 0.60304 1.00000
O8 O 0.93464 0.26186 0.51859 1.00000
O9 O 0.40693 0.41937 0.39083 1.00000
O10 O 0.84600 0.99201 0.72487 1.00000
