Ba4SbAs2
Alexandria ALEXAlex-ID: agm005994934 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_39_spg122
Ba3SbAs Ba5(SbAs)2 Ba5As4
2023-08-31 02:12:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994934).
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 agm005994934
data_agm005994934
_cell_length_a 8.86265
_cell_length_b 8.86676
_cell_length_c 8.86640
_cell_angle_alpha 109.17286
_cell_angle_beta 109.15383
_cell_angle_gamma 110.08099
_cell_volume 536.36248
_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
Sb1 Sb 0.75028 0.25006 0.50026 1.00000
Sb2 Sb 0.00002 0.99981 0.99974 1.00000
As1 As 0.24950 0.62500 0.12464 1.00000
As2 As 0.50063 0.12528 0.87571 1.00000
As3 As 0.87483 0.75033 0.37535 1.00000
As4 As 0.37490 0.49955 0.62429 1.00000
Ba1 Ba 0.13266 0.73812 0.74619 1.00000
Ba2 Ba 0.75826 0.51199 0.89425 1.00000
Ba3 Ba 0.99120 0.38557 0.25296 1.00000
Ba4 Ba 0.61402 0.86775 0.60577 1.00000
Ba5 Ba 0.26152 0.00803 0.39404 1.00000
Ba6 Ba 0.61748 0.86399 0.10594 1.00000
Ba7 Ba 0.13648 0.24192 0.75382 1.00000
Ba8 Ba 0.48823 0.38260 0.24704 1.00000
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