BaGe2Pd9
Alexandria ALEXAlex-ID: agm045210894 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_62_spg141
BaGe2Pd9
2025-01-25 22:50:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045210894).
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 agm045210894
data_agm045210894
_cell_length_a 8.54523
_cell_length_b 8.54523
_cell_length_c 8.54995
_cell_angle_alpha 80.69646
_cell_angle_beta 99.30354
_cell_angle_gamma 47.48506
_cell_volume 421.46507
_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
Ba1 Ba 0.37501 0.37501 0.25000 1.00000
Ba2 Ba 0.62499 0.62499 0.75000 1.00000
Ge1 Ge 0.00000 0.50000 0.50000 1.00000
Ge2 Ge 0.00000 0.00000 0.00000 1.00000
Ge3 Ge 0.50000 0.00000 0.00000 1.00000
Ge4 Ge 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.12422 0.12422 0.75000 1.00000
Pd2 Pd 0.87578 0.87578 0.25000 1.00000
Pd3 Pd 0.26178 0.56553 0.57435 1.00000
Pd4 Pd 0.85908 0.81279 0.92521 1.00000
Pd5 Pd 0.43412 0.14013 0.67229 1.00000
Pd6 Pd 0.18743 0.73768 0.82802 1.00000
Pd7 Pd 0.73768 0.18743 0.67198 1.00000
Pd8 Pd 0.14013 0.43412 0.82771 1.00000
Pd9 Pd 0.56553 0.26178 0.92565 1.00000
Pd10 Pd 0.81279 0.85908 0.57479 1.00000
Pd11 Pd 0.73822 0.43447 0.42565 1.00000
Pd12 Pd 0.14092 0.18721 0.07479 1.00000
Pd13 Pd 0.56588 0.85987 0.32771 1.00000
Pd14 Pd 0.81257 0.26232 0.17198 1.00000
Pd15 Pd 0.26232 0.81257 0.32802 1.00000
Pd16 Pd 0.85987 0.56588 0.17229 1.00000
Pd17 Pd 0.43447 0.73822 0.07435 1.00000
Pd18 Pd 0.18721 0.14092 0.42521 1.00000
