Ca2Ga2IrPt
Alexandria ALEXAlex-ID: agm050874512 · Space group: Pmc2_1 (#26)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_86_spg4
CaGaPt CaGaIr
2025-02-27 02:14:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050874512).
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 agm050874512
data_agm050874512
_cell_length_a 4.45063
_cell_length_b 7.14414
_cell_length_c 7.56163
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 240.42888
_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 0.00000 0.49070 0.43824 1.00000
Ca2 Ca 0.00000 0.99070 0.56176 1.00000
Ca3 Ca 0.50000 0.50756 0.06099 1.00000
Ca4 Ca 0.50000 0.00756 0.93901 1.00000
Ga1 Ga 0.00000 0.32685 0.82416 1.00000
Ga2 Ga 0.00000 0.82685 0.17584 1.00000
Ga3 Ga 0.50000 0.66774 0.66081 1.00000
Ga4 Ga 0.50000 0.16774 0.33919 1.00000
Ir1 Ir 0.50000 0.80543 0.34703 1.00000
Ir2 Ir 0.50000 0.30543 0.65297 1.00000
Pt1 Pt 0.00000 0.20119 0.15051 1.00000
Pt2 Pt 0.00000 0.70119 0.84949 1.00000
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