Ba2Cr3P6HO22
Alexandria ALEXAlex-ID: agm006299337 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E22_0_spg2
Ba2Cr3P6HO22
2024-11-14 23:47:11.928035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006299337).
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 agm006299337
data_agm006299337
_cell_length_a 4.90194
_cell_length_b 8.02851
_cell_length_c 11.36577
_cell_angle_alpha 89.18790
_cell_angle_beta 88.47999
_cell_angle_gamma 87.12369
_cell_volume 446.54530
_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
Ba1 Ba 0.73221 0.00745 0.17619 1.00000
Ba2 Ba 0.26779 0.99255 0.82381 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Cr2 Cr 0.71412 0.49279 0.20265 1.00000
Cr3 Cr 0.28588 0.50721 0.79735 1.00000
P1 P 0.18467 0.70306 0.05380 1.00000
P2 P 0.81533 0.29694 0.94620 1.00000
P3 P 0.22916 0.30182 0.34326 1.00000
P4 P 0.77084 0.69818 0.65674 1.00000
P5 P 0.53466 0.75482 0.42581 1.00000
P6 P 0.46534 0.24518 0.57419 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
O1 O 0.92435 0.68030 0.13009 1.00000
O2 O 0.07565 0.31970 0.86991 1.00000
O3 O 0.41367 0.56604 0.08780 1.00000
O4 O 0.58633 0.43396 0.91220 1.00000
O5 O 0.27097 0.88296 0.07067 1.00000
O6 O 0.72903 0.11704 0.92933 1.00000
O7 O 0.13910 0.67548 0.92056 1.00000
O8 O 0.86090 0.32452 0.07944 1.00000
O9 O 0.13696 0.11969 0.34996 1.00000
O10 O 0.86304 0.88031 0.65004 1.00000
O11 O 0.00888 0.43038 0.30989 1.00000
O12 O 0.99112 0.56962 0.69011 1.00000
O13 O 0.68430 0.64412 0.52714 1.00000
O14 O 0.31570 0.35588 0.47286 1.00000
O15 O 0.48699 0.30220 0.26188 1.00000
O16 O 0.51301 0.69780 0.73812 1.00000
O17 O 0.70961 0.90823 0.40366 1.00000
O18 O 0.29039 0.09177 0.59634 1.00000
O19 O 0.24473 0.80109 0.46710 1.00000
O20 O 0.75527 0.19891 0.53290 1.00000
O21 O 0.53666 0.65200 0.31466 1.00000
O22 O 0.46334 0.34800 0.68534 1.00000
