BaC2
Alexandria ALEXAlex-ID: agm005238233 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_559_spg62
BaC6 Ba
2023-05-09 11:25:44.118837
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238233).
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 agm005238233
data_agm005238233
_cell_length_a 5.55624
_cell_length_b 7.77592
_cell_length_c 9.76708
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 421.98546
_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 0.25000 0.50409 0.81987 1.00000
Ba2 Ba 0.25000 0.00409 0.68013 1.00000
Ba3 Ba 0.75000 0.49591 0.18013 1.00000
Ba4 Ba 0.75000 0.99591 0.31987 1.00000
Ba5 Ba 0.25000 0.35337 0.40369 1.00000
Ba6 Ba 0.25000 0.85337 0.09631 1.00000
Ba7 Ba 0.75000 0.64663 0.59631 1.00000
Ba8 Ba 0.75000 0.14663 0.90369 1.00000
C1 C 0.25000 0.86880 0.40776 1.00000
C2 C 0.25000 0.36880 0.09224 1.00000
C3 C 0.75000 0.13120 0.59224 1.00000
C4 C 0.75000 0.63120 0.90776 1.00000
C5 C 0.25000 0.70640 0.50241 1.00000
C6 C 0.25000 0.20640 0.99759 1.00000
C7 C 0.75000 0.29360 0.49759 1.00000
C8 C 0.75000 0.79360 0.00241 1.00000
C9 C 0.39194 0.70415 0.36401 1.00000
C10 C 0.10806 0.20415 0.13599 1.00000
C11 C 0.89194 0.29585 0.63599 1.00000
C12 C 0.60806 0.79585 0.86401 1.00000
C13 C 0.60806 0.29585 0.63599 1.00000
C14 C 0.89194 0.79585 0.86401 1.00000
C15 C 0.10806 0.70415 0.36401 1.00000
C16 C 0.39194 0.20415 0.13599 1.00000
