Ca3Ir
Alexandria ALEXAlex-ID: agm005543380 · Space group: P4_2/n (#86)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_281_spg86
Ca3Ir
2023-05-28 16:39:41.270722
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005543380).
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 agm005543380
data_agm005543380
_cell_length_a 6.14662
_cell_length_b 12.09848
_cell_length_c 12.09848
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 899.70042
_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 0.03628 0.27700 0.83432 1.00000
Ca2 Ca 0.03628 0.72300 0.16568 1.00000
Ca3 Ca 0.53628 0.66568 0.77700 1.00000
Ca4 Ca 0.53628 0.33432 0.22300 1.00000
Ca5 Ca 0.46372 0.22300 0.66568 1.00000
Ca6 Ca 0.46372 0.77700 0.33432 1.00000
Ca7 Ca 0.96372 0.83432 0.72300 1.00000
Ca8 Ca 0.96372 0.16568 0.27700 1.00000
Ca9 Ca 0.53852 0.37738 0.91727 1.00000
Ca10 Ca 0.53852 0.62262 0.08273 1.00000
Ca11 Ca 0.03852 0.58273 0.87738 1.00000
Ca12 Ca 0.03852 0.41727 0.12262 1.00000
Ca13 Ca 0.96148 0.12262 0.58273 1.00000
Ca14 Ca 0.96148 0.87738 0.41727 1.00000
Ca15 Ca 0.46148 0.91727 0.62262 1.00000
Ca16 Ca 0.46148 0.08273 0.37738 1.00000
Ca17 Ca 0.73382 0.04391 0.87044 1.00000
Ca18 Ca 0.73382 0.95609 0.12956 1.00000
Ca19 Ca 0.23382 0.62956 0.54391 1.00000
Ca20 Ca 0.23382 0.37044 0.45609 1.00000
Ca21 Ca 0.76618 0.45609 0.62956 1.00000
Ca22 Ca 0.76618 0.54391 0.37044 1.00000
Ca23 Ca 0.26618 0.87044 0.95609 1.00000
Ca24 Ca 0.26618 0.12956 0.04391 1.00000
Ir1 Ir 0.79134 0.78359 0.94946 1.00000
Ir2 Ir 0.79134 0.21641 0.05054 1.00000
Ir3 Ir 0.29134 0.55054 0.28359 1.00000
Ir4 Ir 0.29134 0.44946 0.71641 1.00000
Ir5 Ir 0.70866 0.71641 0.55054 1.00000
Ir6 Ir 0.70866 0.28359 0.44946 1.00000
Ir7 Ir 0.20866 0.94946 0.21641 1.00000
Ir8 Ir 0.20866 0.05054 0.78359 1.00000
