Ca6PAu5
Alexandria ALEXAlex-ID: agm006138124 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
Ca8P5Au Ca3Au5 CaAu
2023-09-03 18:16:26.370160
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138124).
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 agm006138124
data_agm006138124
_cell_length_a 5.05868
_cell_length_b 7.27492
_cell_length_c 8.13950
_cell_angle_alpha 90.00003
_cell_angle_beta 71.89565
_cell_angle_gamma 90.00010
_cell_volume 284.71593
_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
P1 P 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.83796 0.75074 0.32409 1.00000
Ca2 Ca 0.83796 0.24926 0.32409 1.00000
Ca3 Ca 0.50000 0.23976 0.00000 1.00000
Ca4 Ca 0.50000 0.76024 0.00000 1.00000
Ca5 Ca 0.16204 0.75074 0.67591 1.00000
Ca6 Ca 0.16204 0.24926 0.67591 1.00000
Au1 Au 0.66667 0.50000 0.66665 1.00000
Au2 Au 0.32220 0.00000 0.35560 1.00000
Au3 Au 0.00000 0.50000 0.00000 1.00000
Au4 Au 0.67780 0.00000 0.64440 1.00000
Au5 Au 0.33333 0.50000 0.33335 1.00000
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