Ba3(InP2)2
Alexandria ALEXAlex-ID: agm005642602 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_706_spg15
Ba3(InP2)2
2023-06-27 23:29:31.915357
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642602).
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 agm005642602
data_agm005642602
_cell_length_a 8.34216
_cell_length_b 8.66608
_cell_length_c 9.27839
_cell_angle_alpha 117.83996
_cell_angle_beta 91.48282
_cell_angle_gamma 90.00001
_cell_volume 592.87793
_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 0.12262 0.77496 0.74691 1.00000
Ba2 Ba 0.37738 0.02805 0.25309 1.00000
Ba3 Ba 0.87738 0.22504 0.25309 1.00000
Ba4 Ba 0.62262 0.97195 0.74691 1.00000
Ba5 Ba 0.75000 0.53060 1.00000 1.00000
Ba6 Ba 0.25000 0.46940 0.00000 1.00000
In1 In 0.52554 0.56508 0.35220 1.00000
In2 In 0.97446 0.21289 0.64780 1.00000
In3 In 0.47446 0.43492 0.64780 1.00000
In4 In 0.02554 0.78711 0.35220 1.00000
P1 P 0.47862 0.72041 0.89746 1.00000
P2 P 0.02138 0.82295 0.10254 1.00000
P3 P 0.52138 0.27959 0.10254 1.00000
P4 P 0.97862 0.17705 0.89746 1.00000
P5 P 0.82272 0.65262 0.45982 1.00000
P6 P 0.67728 0.19280 0.54018 1.00000
P7 P 0.17728 0.34738 0.54018 1.00000
P8 P 0.32272 0.80720 0.45982 1.00000
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