CaCu
Alexandria ALEXAlex-ID: agm005237579 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_329_spg62
CaCu
2024-10-04 01:30:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237579).
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 agm005237579
data_agm005237579
_cell_length_a 4.23139
_cell_length_b 5.81708
_cell_length_c 38.87274
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 956.82557
_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 0.75000 0.37567 0.53575 1.00000
Ca2 Ca 0.25000 0.37360 0.76427 1.00000
Ca3 Ca 0.25000 0.62433 0.46425 1.00000
Ca4 Ca 0.75000 0.37246 0.13589 1.00000
Ca5 Ca 0.25000 0.62754 0.86411 1.00000
Ca6 Ca 0.25000 0.12640 0.26427 1.00000
Ca7 Ca 0.75000 0.12754 0.63589 1.00000
Ca8 Ca 0.25000 0.87567 0.96425 1.00000
Ca9 Ca 0.25000 0.62241 0.66401 1.00000
Ca10 Ca 0.75000 0.62640 0.23573 1.00000
Ca11 Ca 0.25000 0.87246 0.36411 1.00000
Ca12 Ca 0.75000 0.87360 0.73573 1.00000
Ca13 Ca 0.75000 0.37619 0.93592 1.00000
Ca14 Ca 0.25000 0.87759 0.16401 1.00000
Ca15 Ca 0.75000 0.12381 0.43592 1.00000
Ca16 Ca 0.75000 0.12241 0.83599 1.00000
Ca17 Ca 0.25000 0.62381 0.06408 1.00000
Ca18 Ca 0.75000 0.12433 0.03575 1.00000
Ca19 Ca 0.75000 0.37759 0.33599 1.00000
Ca20 Ca 0.25000 0.87619 0.56408 1.00000
Cu1 Cu 0.25000 0.39488 0.59394 1.00000
Cu2 Cu 0.25000 0.85540 0.79386 1.00000
Cu3 Cu 0.25000 0.64460 0.29386 1.00000
Cu4 Cu 0.75000 0.85747 0.30603 1.00000
Cu5 Cu 0.75000 0.89223 0.10604 1.00000
Cu6 Cu 0.75000 0.35540 0.70614 1.00000
Cu7 Cu 0.25000 0.10777 0.89396 1.00000
Cu8 Cu 0.75000 0.60512 0.40606 1.00000
Cu9 Cu 0.75000 0.89488 0.90606 1.00000
Cu10 Cu 0.75000 0.60777 0.60604 1.00000
Cu11 Cu 0.75000 0.60594 0.00604 1.00000
Cu12 Cu 0.25000 0.10512 0.09394 1.00000
Cu13 Cu 0.75000 0.64253 0.80603 1.00000
Cu14 Cu 0.25000 0.10594 0.49396 1.00000
Cu15 Cu 0.75000 0.89406 0.50604 1.00000
Cu16 Cu 0.25000 0.39223 0.39396 1.00000
Cu17 Cu 0.25000 0.39406 0.99396 1.00000
Cu18 Cu 0.25000 0.14253 0.69397 1.00000
Cu19 Cu 0.25000 0.35747 0.19397 1.00000
Cu20 Cu 0.75000 0.14460 0.20614 1.00000
