Ba2SrCa4
Alexandria ALEXAlex-ID: agm023869366 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2638_spg8
Ba15Sr Sr Ca
2025-06-07 20:45:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm023869366).
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
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# CIF generated by HEAS from Alexandria entry agm023869366
data_agm023869366
_cell_length_a 7.15444
_cell_length_b 7.15444
_cell_length_c 9.28570
_cell_angle_alpha 82.56233
_cell_angle_beta 97.43767
_cell_angle_gamma 132.49926
_cell_volume 346.90820
_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 0.28664 0.71336 0.84332 1.00000
Ba2 Ba 0.71336 0.28664 0.15668 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.86300 0.13700 0.56832 1.00000
Ca2 Ca 0.13700 0.86300 0.43168 1.00000
Ca3 Ca 0.42694 0.57306 0.30373 1.00000
Ca4 Ca 0.57306 0.42694 0.69627 1.00000
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