CaB6(IrPt)2
Alexandria ALEXAlex-ID: agm004575293 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_345_spg12
Ca(BIr)4 CaB6 BPt2
2022-06-23 06:28:04.821134
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004575293).
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 agm004575293
data_agm004575293
_cell_length_a 5.45030
_cell_length_b 6.03385
_cell_length_c 6.82643
_cell_angle_alpha 112.15874
_cell_angle_beta 89.98126
_cell_angle_gamma 63.17476
_cell_volume 181.54822
_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 0.50000 0.00000 0.50000 1.00000
B1 B 0.42130 0.47313 0.88204 1.00000
B2 B 0.89434 0.52688 0.11796 1.00000
B3 B 0.06129 0.87741 0.55071 1.00000
B4 B 0.10566 0.47312 0.88204 1.00000
B5 B 0.93871 0.12259 0.44929 1.00000
B6 B 0.57870 0.52687 0.11796 1.00000
Ir1 Ir 0.85611 0.28777 0.78469 1.00000
Ir2 Ir 0.14389 0.71223 0.21531 1.00000
Pt1 Pt 0.10668 0.78693 0.81042 1.00000
Pt2 Pt 0.89332 0.21307 0.18958 1.00000
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