Ca3C2
Alexandria ALEXAlex-ID: agm005508398 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_10_spg43
Ca2C3 Ca
2023-03-19 17:12:54.916730
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508398).
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 agm005508398
data_agm005508398
_cell_length_a 8.21811
_cell_length_b 7.18517
_cell_length_c 6.14981
_cell_angle_alpha 75.64588
_cell_angle_beta 57.88841
_cell_angle_gamma 46.46572
_cell_volume 218.81364
_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 0.65015 0.79055 0.17939 1.00000
Ca2 Ca 0.37991 0.17939 0.79055 1.00000
Ca3 Ca 0.07061 0.87009 0.59985 1.00000
Ca4 Ca 0.45945 0.59985 0.87009 1.00000
Ca5 Ca 0.13255 0.36745 0.36745 1.00000
Ca6 Ca 0.88255 0.11745 0.11745 1.00000
C1 C 0.59902 0.17305 0.98957 1.00000
C2 C 0.23837 0.98957 0.17305 1.00000
C3 C 0.26043 0.01163 0.65098 1.00000
C4 C 0.07695 0.65098 0.01163 1.00000
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