CaAs2Ir3
Alexandria ALEXAlex-ID: agm005873544 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_326_spg12
Ca4As7Ir8 As2Ir Ir
2023-08-07 07:24:49.418519
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005873544).
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 agm005873544
data_agm005873544
_cell_length_a 4.03548
_cell_length_b 8.43481
_cell_length_c 9.97672
_cell_angle_alpha 106.66206
_cell_angle_beta 90.00000
_cell_angle_gamma 103.84026
_cell_volume 315.02856
_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 0.16009 0.32018 0.70086 1.00000
Ca2 Ca 0.83991 0.67982 0.29914 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
As1 As 0.19504 0.39008 0.13139 1.00000
As2 As 0.80496 0.60992 0.86861 1.00000
As3 As 0.45871 0.91742 0.21779 1.00000
As4 As 0.54129 0.08258 0.78221 1.00000
As5 As 0.36265 0.72530 0.54193 1.00000
As6 As 0.63735 0.27470 0.45807 1.00000
Ir1 Ir 0.03701 0.07402 0.31858 1.00000
Ir2 Ir 0.96299 0.92598 0.68142 1.00000
Ir3 Ir 0.21830 0.43661 0.39652 1.00000
Ir4 Ir 0.78170 0.56339 0.60348 1.00000
Ir5 Ir 0.62667 0.25334 0.21002 1.00000
Ir6 Ir 0.37333 0.74666 0.78998 1.00000
Ir7 Ir 0.50000 0.00000 0.50000 1.00000
Ir8 Ir 0.31981 0.63961 0.04242 1.00000
Ir9 Ir 0.68019 0.36039 0.95758 1.00000
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