Ca5Sc3(Ni4As3)4
Alexandria ALEXAlex-ID: agm017692674 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C12D16_0_spg189
Ca5Sc3(Ni4As3)4
2024-11-01 15:33:28.963894
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017692674).
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 agm017692674
data_agm017692674
_cell_length_a 12.81169
_cell_length_b 12.81169
_cell_length_c 3.95292
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 561.90384
_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 0.81492 0.81492 0.50000 1.00000
Ca2 Ca 0.18508 0.00000 0.50000 1.00000
Ca3 Ca 0.00000 0.18508 0.50000 1.00000
Ca4 Ca 0.66667 0.33333 0.00000 1.00000
Ca5 Ca 0.33333 0.66667 0.00000 1.00000
Sc1 Sc 0.43370 0.43370 0.00000 1.00000
Sc2 Sc 0.56630 0.00000 0.00000 1.00000
Sc3 Sc 0.00000 0.56630 0.00000 1.00000
Ni1 Ni 0.27787 0.27787 0.50000 1.00000
Ni2 Ni 0.72213 0.00000 0.50000 1.00000
Ni3 Ni 0.00000 0.72213 0.50000 1.00000
Ni4 Ni 0.81377 0.62049 0.00000 1.00000
Ni5 Ni 0.37951 0.19328 0.00000 1.00000
Ni6 Ni 0.80672 0.18623 0.00000 1.00000
Ni7 Ni 0.19328 0.37951 0.00000 1.00000
Ni8 Ni 0.18623 0.80672 0.00000 1.00000
Ni9 Ni 0.62049 0.81377 0.00000 1.00000
Ni10 Ni 0.63753 0.51815 0.50000 1.00000
Ni11 Ni 0.48185 0.11938 0.50000 1.00000
Ni12 Ni 0.88062 0.36247 0.50000 1.00000
Ni13 Ni 0.11938 0.48185 0.50000 1.00000
Ni14 Ni 0.36247 0.88062 0.50000 1.00000
Ni15 Ni 0.51815 0.63753 0.50000 1.00000
Ni16 Ni 0.00000 0.00000 0.00000 1.00000
As1 As 0.17938 0.17938 0.00000 1.00000
As2 As 0.82062 0.00000 0.00000 1.00000
As3 As 0.00000 0.82062 0.00000 1.00000
As4 As 0.82857 0.52266 0.50000 1.00000
As5 As 0.47734 0.30591 0.50000 1.00000
As6 As 0.69409 0.17143 0.50000 1.00000
As7 As 0.30591 0.47734 0.50000 1.00000
As8 As 0.17143 0.69409 0.50000 1.00000
As9 As 0.52266 0.82857 0.50000 1.00000
As10 As 0.64119 0.64119 0.00000 1.00000
As11 As 0.35881 0.00000 0.00000 1.00000
As12 As 0.00000 0.35881 0.00000 1.00000
