Ca2GaNi7As3
Alexandria ALEXAlex-ID: agm020187975 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D7_53_spg22
Ca7Ni17As12 CaNiAs GaNi3
2024-12-08 04:24:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020187975).
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 agm020187975
data_agm020187975
_cell_length_a 4.02655
_cell_length_b 4.02655
_cell_length_c 12.63192
_cell_angle_alpha 80.80969
_cell_angle_beta 99.19031
_cell_angle_gamma 89.95431
_cell_volume 199.50572
_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 0.65883 0.34103 0.81722 1.00000
Ca2 Ca 0.34103 0.65883 0.18278 1.00000
Ga1 Ga 0.50014 0.50014 0.50000 1.00000
Ni1 Ni 0.94004 0.55995 0.38066 1.00000
Ni2 Ni 0.44031 0.06001 0.38111 1.00000
Ni3 Ni 0.06001 0.44031 0.61889 1.00000
Ni4 Ni 0.55995 0.94004 0.61934 1.00000
Ni5 Ni 0.79362 0.20678 0.08740 1.00000
Ni6 Ni 0.20678 0.79362 0.91260 1.00000
Ni7 Ni 0.00003 0.00003 0.50000 1.00000
As1 As 0.88775 0.11228 0.27618 1.00000
As2 As 0.11228 0.88775 0.72382 1.00000
As3 As 0.24985 0.24985 0.00000 1.00000
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