Ba5Sb2P
Alexandria ALEXAlex-ID: agm050659784 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_36_spg62
Ba5Sb2P
2024-12-11 22:42:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050659784).
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 agm050659784
data_agm050659784
_cell_length_a 9.14382
_cell_length_b 10.33822
_cell_length_c 13.95435
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1319.11647
_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 0.54554 0.75000 0.50052 1.00000
Ba2 Ba 0.45446 0.25000 0.49948 1.00000
Ba3 Ba 0.04554 0.25000 0.99948 1.00000
Ba4 Ba 0.95446 0.75000 0.00052 1.00000
Ba5 Ba 0.81756 0.02923 0.57803 1.00000
Ba6 Ba 0.18244 0.97077 0.42197 1.00000
Ba7 Ba 0.31756 0.97077 0.92197 1.00000
Ba8 Ba 0.18244 0.52923 0.42197 1.00000
Ba9 Ba 0.68244 0.02923 0.07803 1.00000
Ba10 Ba 0.81756 0.47077 0.57803 1.00000
Ba11 Ba 0.68244 0.47077 0.07803 1.00000
Ba12 Ba 0.31756 0.52923 0.92197 1.00000
Ba13 Ba 0.66604 0.75000 0.79077 1.00000
Ba14 Ba 0.33396 0.25000 0.20923 1.00000
Ba15 Ba 0.16604 0.25000 0.70923 1.00000
Ba16 Ba 0.83396 0.75000 0.29077 1.00000
Ba17 Ba 0.14430 0.75000 0.69618 1.00000
Ba18 Ba 0.85570 0.25000 0.30382 1.00000
Ba19 Ba 0.64430 0.25000 0.80382 1.00000
Ba20 Ba 0.35570 0.75000 0.19618 1.00000
Sb1 Sb 0.93732 0.49365 0.82770 1.00000
Sb2 Sb 0.06268 0.50635 0.17230 1.00000
Sb3 Sb 0.43732 0.50635 0.67230 1.00000
Sb4 Sb 0.06268 0.99365 0.17230 1.00000
Sb5 Sb 0.56268 0.49365 0.32770 1.00000
Sb6 Sb 0.93732 0.00635 0.82770 1.00000
Sb7 Sb 0.56268 0.00635 0.32770 1.00000
Sb8 Sb 0.43732 0.99365 0.67230 1.00000
P1 P 0.93559 0.75000 0.50890 1.00000
P2 P 0.06441 0.25000 0.49110 1.00000
P3 P 0.43559 0.25000 0.99110 1.00000
P4 P 0.56441 0.75000 0.00890 1.00000
