Ca2La2Mn(PdO4)3
Alexandria ALEXAlex-ID: agm010837534 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_8_spg14
CaLa2PdO6 La5(PdO6)2 Ca2Pd3O8 Ca2Mn3O8 La2Pd2O5
2024-07-11 12:43:38.661279
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010837534).
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 agm010837534
data_agm010837534
_cell_length_a 5.53249
_cell_length_b 5.69742
_cell_length_c 15.85096
_cell_angle_alpha 89.77599
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 499.63314
_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
Ca1 Ca 0.98507 0.56691 0.88119 1.00000
Ca2 Ca 0.51493 0.06691 0.88119 1.00000
Ca3 Ca 0.48507 0.93309 0.11881 1.00000
Ca4 Ca 0.01493 0.43309 0.11881 1.00000
La1 La 0.98929 0.54340 0.37275 1.00000
La2 La 0.51071 0.04340 0.37275 1.00000
La3 La 0.48929 0.95660 0.62725 1.00000
La4 La 0.01071 0.45660 0.62725 1.00000
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.99838 0.00952 0.75706 1.00000
Pd3 Pd 0.00162 0.99048 0.24294 1.00000
Pd4 Pd 0.50162 0.50952 0.75706 1.00000
Pd5 Pd 0.49838 0.49048 0.24294 1.00000
Pd6 Pd 0.50000 0.50000 0.00000 1.00000
O1 O 0.91926 0.02587 0.62900 1.00000
O2 O 0.88791 0.04104 0.12204 1.00000
O3 O 0.78392 0.28501 0.48058 1.00000
O4 O 0.80267 0.29826 0.97022 1.00000
O5 O 0.82196 0.32783 0.77440 1.00000
O6 O 0.79562 0.28270 0.27593 1.00000
O7 O 0.69733 0.79826 0.97022 1.00000
O8 O 0.71608 0.78501 0.48058 1.00000
O9 O 0.67804 0.82783 0.77440 1.00000
O10 O 0.70438 0.78270 0.27593 1.00000
O11 O 0.61209 0.54104 0.12204 1.00000
O12 O 0.58074 0.52587 0.62900 1.00000
O13 O 0.41926 0.47413 0.37100 1.00000
O14 O 0.38791 0.45896 0.87796 1.00000
O15 O 0.29562 0.21730 0.72407 1.00000
O16 O 0.32196 0.17217 0.22560 1.00000
O17 O 0.28392 0.21499 0.51942 1.00000
O18 O 0.30267 0.20174 0.02978 1.00000
O19 O 0.21608 0.71499 0.51942 1.00000
O20 O 0.20438 0.71730 0.72407 1.00000
O21 O 0.17804 0.67217 0.22560 1.00000
O22 O 0.19733 0.70174 0.02978 1.00000
O23 O 0.11209 0.95896 0.87796 1.00000
O24 O 0.08074 0.97413 0.37100 1.00000
