Ba8CaAc4
Alexandria ALEXAlex-ID: agm097312995 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1624_spg1
Ba Ca Ac
2025-06-07 06:50:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097312995).
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 agm097312995
data_agm097312995
_cell_length_a 4.24572
_cell_length_b 13.70998
_cell_length_c 13.77941
_cell_angle_alpha 62.65336
_cell_angle_beta 98.23046
_cell_angle_gamma 89.31200
_cell_volume 702.34227
_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 0.41344 0.19303 0.11886 1.00000
Ba2 Ba 0.42363 0.69118 0.13089 1.00000
Ba3 Ba 0.25401 0.60508 0.74577 1.00000
Ba4 Ba 0.40464 0.18769 0.61534 1.00000
Ba5 Ba 0.58697 0.77674 0.47659 1.00000
Ba6 Ba 0.57336 0.35313 0.31116 1.00000
Ba7 Ba 0.79594 0.33541 0.79061 1.00000
Ba8 Ba 0.78135 0.85897 0.77255 1.00000
Ca1 Ca 0.29445 0.02596 0.92963 1.00000
Ac1 Ac 0.95030 0.90488 0.20617 1.00000
Ac2 Ac 0.89066 0.49436 0.01820 1.00000
Ac3 Ac 0.08172 0.53024 0.45439 1.00000
Ac4 Ac 0.04953 0.04334 0.42984 1.00000
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