Ba2NiGe2Ir
Alexandria ALEXAlex-ID: agm045735041 · Space group: Ibam (#72)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_99_spg72
BaGeIr BaNiGe
2025-01-15 05:13:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045735041).
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 agm045735041
data_agm045735041
_cell_length_a 5.95852
_cell_length_b 5.79032
_cell_length_c 10.70842
_cell_angle_alpha 105.65685
_cell_angle_beta 106.13826
_cell_angle_gamma 89.99773
_cell_volume 340.60709
_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 0.14755 0.89821 0.29536 1.00000
Ba2 Ba 0.85245 0.10179 0.70464 1.00000
Ba3 Ba 0.35248 0.60330 0.70462 1.00000
Ba4 Ba 0.64752 0.39670 0.29538 1.00000
Ni1 Ni 0.74988 0.49990 0.99997 1.00000
Ni2 Ni 0.25012 0.50010 0.00003 1.00000
Ge1 Ge 0.06549 0.32524 0.13096 1.00000
Ge2 Ge 0.56564 0.80567 0.13108 1.00000
Ge3 Ge 0.43436 0.19433 0.86892 1.00000
Ge4 Ge 0.93451 0.67476 0.86904 1.00000
Ir1 Ir 0.74998 0.00010 1.00000 1.00000
Ir2 Ir 0.25002 0.99990 0.00000 1.00000
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