Ca5Sc5(Si5Ir2)4
Alexandria ALEXAlex-ID: agm018736985 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A5B5C8D20_0_spg38
Ca2Si5Ir3 Sc3Si3Ir Sc5(Si5Ir2)2 CaSi3Ir
2024-11-01 07:12:30.144034
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018736985).
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 agm018736985
data_agm018736985
_cell_length_a 12.58605
_cell_length_b 12.58605
_cell_length_c 4.19548
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.63659
_cell_volume 664.55950
_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 0.38146 0.38146 0.50000 1.00000
Ca2 Ca 0.11692 0.88400 0.50000 1.00000
Ca3 Ca 0.88400 0.11692 0.50000 1.00000
Ca4 Ca 0.99263 0.49713 0.00000 1.00000
Ca5 Ca 0.49713 0.99263 0.00000 1.00000
Sc1 Sc 0.82206 0.82206 0.50000 1.00000
Sc2 Sc 0.17116 0.17116 0.50000 1.00000
Sc3 Sc 0.33248 0.67365 0.50000 1.00000
Sc4 Sc 0.67365 0.33248 0.50000 1.00000
Sc5 Sc 0.61370 0.61370 0.50000 1.00000
Si1 Si 0.92996 0.92996 0.00000 1.00000
Si2 Si 0.06670 0.06670 0.00000 1.00000
Si3 Si 0.43224 0.56515 0.00000 1.00000
Si4 Si 0.56515 0.43224 0.00000 1.00000
Si5 Si 0.83231 0.30192 0.00000 1.00000
Si6 Si 0.16571 0.69955 0.00000 1.00000
Si7 Si 0.33525 0.19781 0.00000 1.00000
Si8 Si 0.66580 0.79976 0.00000 1.00000
Si9 Si 0.19781 0.33525 0.00000 1.00000
Si10 Si 0.79976 0.66580 0.00000 1.00000
Si11 Si 0.30192 0.83231 0.00000 1.00000
Si12 Si 0.69955 0.16571 0.00000 1.00000
Si13 Si 0.82570 0.53260 0.50000 1.00000
Si14 Si 0.15395 0.51082 0.50000 1.00000
Si15 Si 0.34089 0.04275 0.50000 1.00000
Si16 Si 0.65550 0.99051 0.50000 1.00000
Si17 Si 0.04275 0.34089 0.50000 1.00000
Si18 Si 0.99051 0.65550 0.50000 1.00000
Si19 Si 0.53260 0.82570 0.50000 1.00000
Si20 Si 0.51082 0.15395 0.50000 1.00000
Ir1 Ir 0.74990 0.47943 0.00000 1.00000
Ir2 Ir 0.24467 0.52233 0.00000 1.00000
Ir3 Ir 0.25438 0.01648 0.00000 1.00000
Ir4 Ir 0.74574 0.97928 0.00000 1.00000
Ir5 Ir 0.01648 0.25438 0.00000 1.00000
Ir6 Ir 0.97928 0.74574 0.00000 1.00000
Ir7 Ir 0.47943 0.74990 0.00000 1.00000
Ir8 Ir 0.52233 0.24467 0.00000 1.00000
