KCaNdWO6
Alexandria ALEXAlex-ID: agm005247759 · Space group: P4_2/nnm (#134)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_7_spg13
Nd6WO12 K2WO4 Ca3WO6
2024-10-10 10:27:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247759).
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 agm005247759
data_agm005247759
_cell_length_a 8.43324
_cell_length_b 8.43444
_cell_length_c 8.28458
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 589.27910
_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 0.00000 0.50000 0.50000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.00000 0.50000 0.00000 1.00000
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Ca4 Ca 0.50000 0.50000 0.50000 1.00000
Nd1 Nd 0.75000 0.75000 0.75000 1.00000
Nd2 Nd 0.25000 0.25000 0.75000 1.00000
Nd3 Nd 0.25000 0.75000 0.25000 1.00000
Nd4 Nd 0.75000 0.25000 0.25000 1.00000
W1 W 0.25000 0.25000 0.25000 1.00000
W2 W 0.75000 0.75000 0.25000 1.00000
W3 W 0.75000 0.25000 0.75000 1.00000
W4 W 0.25000 0.75000 0.75000 1.00000
O1 O 0.02332 0.24206 0.30440 1.00000
O2 O 0.97668 0.75794 0.30440 1.00000
O3 O 0.97668 0.24206 0.69560 1.00000
O4 O 0.02332 0.75794 0.69560 1.00000
O5 O 0.24783 0.02331 0.30244 1.00000
O6 O 0.24783 0.97669 0.69756 1.00000
O7 O 0.75217 0.97669 0.30244 1.00000
O8 O 0.75217 0.02331 0.69756 1.00000
O9 O 0.19655 0.19712 0.02525 1.00000
O10 O 0.80345 0.19712 0.97475 1.00000
O11 O 0.19655 0.80288 0.97475 1.00000
O12 O 0.80345 0.80288 0.02525 1.00000
O13 O 0.47668 0.25794 0.19560 1.00000
O14 O 0.52332 0.74206 0.19560 1.00000
O15 O 0.52332 0.25794 0.80440 1.00000
O16 O 0.47668 0.74206 0.80440 1.00000
O17 O 0.25217 0.47669 0.19756 1.00000
O18 O 0.25217 0.52331 0.80244 1.00000
O19 O 0.74783 0.52331 0.19756 1.00000
O20 O 0.74783 0.47669 0.80244 1.00000
O21 O 0.30345 0.30288 0.47475 1.00000
O22 O 0.69655 0.30288 0.52525 1.00000
O23 O 0.30345 0.69712 0.52525 1.00000
O24 O 0.69655 0.69712 0.47475 1.00000
