K2CdPHO5
Alexandria ALEXAlex-ID: agm006337209 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_20_spg14
K2CdPHO5
2024-09-13 22:47:45.006781
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337209).
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 agm006337209
data_agm006337209
_cell_length_a 10.94058
_cell_length_b 6.38132
_cell_length_c 9.37428
_cell_angle_alpha 76.40900
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 636.14228
_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
K1 K 0.86526 0.17483 0.20642 1.00000
K2 K 0.16933 0.15267 0.11623 1.00000
K3 K 0.63474 0.67483 0.20642 1.00000
K4 K 0.33067 0.65267 0.11623 1.00000
K5 K 0.66933 0.34733 0.88377 1.00000
K6 K 0.36526 0.32517 0.79358 1.00000
K7 K 0.83067 0.84733 0.88377 1.00000
K8 K 0.13474 0.82517 0.79358 1.00000
Cd1 Cd 0.13547 0.30267 0.48910 1.00000
Cd2 Cd 0.36453 0.80267 0.48910 1.00000
Cd3 Cd 0.63547 0.19733 0.51090 1.00000
Cd4 Cd 0.86453 0.69733 0.51090 1.00000
P1 P 0.49317 0.14796 0.21119 1.00000
P2 P 0.00683 0.64796 0.21119 1.00000
P3 P 0.99317 0.35204 0.78881 1.00000
P4 P 0.50683 0.85204 0.78881 1.00000
H1 H 0.37120 0.38764 0.44103 1.00000
H2 H 0.12880 0.88764 0.44103 1.00000
H3 H 0.87120 0.11236 0.55897 1.00000
H4 H 0.62880 0.61236 0.55897 1.00000
O1 O 0.81270 0.04141 0.50474 1.00000
O2 O 0.68730 0.54141 0.50474 1.00000
O3 O 0.48797 0.26145 0.34556 1.00000
O4 O 0.06039 0.41248 0.26475 1.00000
O5 O 0.01203 0.76145 0.34556 1.00000
O6 O 0.43961 0.91248 0.26475 1.00000
O7 O 0.62756 0.13416 0.16428 1.00000
O8 O 0.41117 0.27588 0.08703 1.00000
O9 O 0.87244 0.63416 0.16428 1.00000
O10 O 0.08883 0.77588 0.08703 1.00000
O11 O 0.91117 0.22412 0.91297 1.00000
O12 O 0.12756 0.36584 0.83572 1.00000
O13 O 0.58883 0.72412 0.91297 1.00000
O14 O 0.37244 0.86584 0.83572 1.00000
O15 O 0.56039 0.08752 0.73525 1.00000
O16 O 0.98797 0.23855 0.65444 1.00000
O17 O 0.93961 0.58752 0.73525 1.00000
O18 O 0.51203 0.73855 0.65444 1.00000
O19 O 0.31270 0.45859 0.49526 1.00000
O20 O 0.18730 0.95859 0.49526 1.00000
