Ba2GaP4HO14
Alexandria ALEXAlex-ID: agm003229367 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E14_8_spg2
Ba2GaP4HO14
2021-12-10 01:10:25.479340
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003229367).
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 agm003229367
data_agm003229367
_cell_length_a 4.86487
_cell_length_b 7.76822
_cell_length_c 8.69093
_cell_angle_alpha 108.15204
_cell_angle_beta 96.68044
_cell_angle_gamma 106.75995
_cell_volume 291.06634
_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 0.15948 0.47013 0.73856 1.00000
Ba2 Ba 0.84052 0.52987 0.26144 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
P1 P 0.44386 0.81591 0.13664 1.00000
P2 P 0.62436 0.83199 0.62665 1.00000
P3 P 0.37564 0.16801 0.37335 1.00000
P4 P 0.55614 0.18409 0.86336 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
O1 O 0.24891 0.83449 0.99395 1.00000
O2 O 0.33179 0.67299 0.53428 1.00000
O3 O 0.41388 0.95767 0.31060 1.00000
O4 O 0.23053 0.13138 0.87129 1.00000
O5 O 0.15763 0.14628 0.48804 1.00000
O6 O 0.33408 0.61378 0.14170 1.00000
O7 O 0.25498 0.20146 0.21636 1.00000
O8 O 0.74502 0.79854 0.78364 1.00000
O9 O 0.66592 0.38622 0.85830 1.00000
O10 O 0.84237 0.85372 0.51196 1.00000
O11 O 0.76947 0.86862 0.12871 1.00000
O12 O 0.58612 0.04233 0.68940 1.00000
O13 O 0.66821 0.32701 0.46572 1.00000
O14 O 0.75109 0.16551 0.00605 1.00000
