K2AlPCO7
Alexandria ALEXAlex-ID: agm010896085 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_17_spg4
KAl(CO3)2 K3Al2(PO4)3 K2CO3
2024-03-03 06:32:15.913445
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010896085).
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 agm010896085
data_agm010896085
_cell_length_a 5.49364
_cell_length_b 6.27371
_cell_length_c 9.66105
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 332.97309
_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 0.50000 0.75715 0.05999 1.00000
K2 K 0.00000 0.25715 0.94001 1.00000
K3 K 0.00000 0.56774 0.28524 1.00000
K4 K 0.50000 0.06774 0.71476 1.00000
Al1 Al 0.50000 0.24060 0.35261 1.00000
Al2 Al 0.00000 0.74060 0.64739 1.00000
P1 P 0.50000 0.74577 0.43984 1.00000
P2 P 0.00000 0.24577 0.56016 1.00000
C1 C 0.50000 0.24178 0.10349 1.00000
C2 C 0.00000 0.74178 0.89651 1.00000
O1 O 0.00000 0.72517 0.02816 1.00000
O2 O 0.50000 0.22517 0.97184 1.00000
O3 O 0.30017 0.24861 0.17791 1.00000
O4 O 0.19983 0.74861 0.82209 1.00000
O5 O 0.69983 0.24861 0.17791 1.00000
O6 O 0.80017 0.74861 0.82209 1.00000
O7 O 0.50000 0.94076 0.34157 1.00000
O8 O 0.00000 0.44076 0.65843 1.00000
O9 O 0.50000 0.54903 0.34178 1.00000
O10 O 0.00000 0.04903 0.65822 1.00000
O11 O 0.23202 0.24700 0.47052 1.00000
O12 O 0.26798 0.74700 0.52948 1.00000
O13 O 0.73202 0.74700 0.52948 1.00000
O14 O 0.76798 0.24700 0.47052 1.00000
