Ba3SbP
Alexandria ALEXAlex-ID: agm005778042 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4869_spg14
Ba6SbP3 Ba3Sb2
2023-07-05 11:38:55.489767
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778042).
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 agm005778042
data_agm005778042
_cell_length_a 9.52291
_cell_length_b 8.98907
_cell_length_c 9.74017
_cell_angle_alpha 89.99996
_cell_angle_beta 80.33424
_cell_angle_gamma 89.99989
_cell_volume 821.94301
_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 0.42363 0.11402 0.76009 1.00000
Ba2 Ba 0.57637 0.88598 0.23991 1.00000
Ba3 Ba 0.07637 0.61402 0.23991 1.00000
Ba4 Ba 0.92363 0.38598 0.76009 1.00000
Ba5 Ba 0.51624 0.70551 0.87190 1.00000
Ba6 Ba 0.48376 0.29449 0.12810 1.00000
Ba7 Ba 0.98376 0.20551 0.12810 1.00000
Ba8 Ba 0.01624 0.79449 0.87190 1.00000
Ba9 Ba 0.78133 0.99450 0.54987 1.00000
Ba10 Ba 0.21867 0.00550 0.45013 1.00000
Ba11 Ba 0.71867 0.49450 0.45013 1.00000
Ba12 Ba 0.28133 0.50550 0.54987 1.00000
Sb1 Sb 0.73478 0.06547 0.90869 1.00000
Sb2 Sb 0.26522 0.93453 0.09131 1.00000
Sb3 Sb 0.76522 0.56547 0.09131 1.00000
Sb4 Sb 0.23478 0.43453 0.90869 1.00000
P1 P 0.49080 0.78280 0.56173 1.00000
P2 P 0.50920 0.21720 0.43827 1.00000
P3 P 0.00920 0.28280 0.43827 1.00000
P4 P 0.99080 0.71720 0.56173 1.00000
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