CsNdP3HO10
Alexandria ALEXAlex-ID: agm006337020 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E10_9_spg2
CsNdP3HO10
2024-12-19 03:49:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337020).
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 agm006337020
data_agm006337020
_cell_length_a 7.17814
_cell_length_b 7.99062
_cell_length_c 8.87453
_cell_angle_alpha 76.21721
_cell_angle_beta 75.93202
_cell_angle_gamma 82.51265
_cell_volume 478.12145
_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
Cs1 Cs 0.30441 0.28683 0.98163 1.00000
Cs2 Cs 0.69559 0.71317 0.01837 1.00000
Nd1 Nd 0.72925 0.63270 0.50924 1.00000
Nd2 Nd 0.27075 0.36730 0.49076 1.00000
P1 P 0.81701 0.30983 0.34444 1.00000
P2 P 0.84217 0.24513 0.79808 1.00000
P3 P 0.15783 0.75487 0.20192 1.00000
P4 P 0.34301 0.94654 0.37617 1.00000
P5 P 0.18299 0.69017 0.65556 1.00000
P6 P 0.65699 0.05346 0.62383 1.00000
H1 H 0.17928 0.78147 0.93837 1.00000
H2 H 0.82072 0.21853 0.06163 1.00000
O1 O 0.77491 0.16681 0.98149 1.00000
O2 O 0.95734 0.37284 0.42154 1.00000
O3 O 0.46843 0.16010 0.65224 1.00000
O4 O 0.37380 0.57559 0.62304 1.00000
O5 O 0.65517 0.85965 0.65453 1.00000
O6 O 0.77568 0.11261 0.44353 1.00000
O7 O 0.20768 0.91479 0.26705 1.00000
O8 O 0.10879 0.70067 0.82750 1.00000
O9 O 0.22432 0.88739 0.55647 1.00000
O10 O 0.53157 0.83990 0.34776 1.00000
O11 O 0.79232 0.08521 0.73295 1.00000
O12 O 0.34483 0.14035 0.34547 1.00000
O13 O 0.94260 0.74166 0.25488 1.00000
O14 O 0.89121 0.29933 0.17250 1.00000
O15 O 0.28545 0.59367 0.25203 1.00000
O16 O 0.71455 0.40633 0.74797 1.00000
O17 O 0.04266 0.62716 0.57846 1.00000
O18 O 0.62620 0.42441 0.37696 1.00000
O19 O 0.05740 0.25834 0.74512 1.00000
O20 O 0.22509 0.83319 0.01851 1.00000
