Ca2C2Br
Alexandria ALEXAlex-ID: agm002330751 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_127_spg15
Ca2C2Br
2019-02-10 07:58:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002330751).
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 agm002330751
data_agm002330751
_cell_length_a 4.17063
_cell_length_b 7.23381
_cell_length_c 7.59189
_cell_angle_alpha 100.26528
_cell_angle_beta 109.29131
_cell_angle_gamma 92.82957
_cell_volume 211.27339
_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
Ca1 Ca 0.54150 0.88823 0.71325 1.00000
Ca2 Ca 0.16283 0.34662 0.67365 1.00000
Ca3 Ca 0.45850 0.11176 0.28675 1.00000
Ca4 Ca 0.83717 0.65338 0.32635 1.00000
C1 C 0.40638 0.56820 0.50028 1.00000
C2 C 0.92412 0.98058 0.55832 1.00000
C3 C 0.59362 0.43179 0.49972 1.00000
C4 C 0.07588 0.01941 0.44168 1.00000
Br1 Br 0.75862 0.26330 0.00830 1.00000
Br2 Br 0.24138 0.73669 0.99170 1.00000
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