Ni12P4H
Alexandria ALEXAlex-ID: agm073029124 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_304_spg82
Ni12P4H
2024-10-29 02:31:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073029124).
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 agm073029124
data_agm073029124
_cell_length_a 6.73625
_cell_length_b 6.73625
_cell_length_c 6.73625
_cell_angle_alpha 96.10807
_cell_angle_beta 96.10807
_cell_angle_gamma 141.92383
_cell_volume 178.19863
_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
Ni1 Ni 0.00846 0.34169 0.39806 1.00000
Ni2 Ni 0.38960 0.99154 0.33324 1.00000
Ni3 Ni 0.94364 0.61040 0.60194 1.00000
Ni4 Ni 0.65831 0.05636 0.66676 1.00000
Ni5 Ni 0.82877 0.63338 0.96329 1.00000
Ni6 Ni 0.13452 0.17123 0.80461 1.00000
Ni7 Ni 0.67009 0.86548 0.03671 1.00000
Ni8 Ni 0.36662 0.32991 0.19539 1.00000
Ni9 Ni 0.41697 0.02544 0.94691 1.00000
Ni10 Ni 0.52994 0.58303 0.60847 1.00000
Ni11 Ni 0.07853 0.47006 0.05309 1.00000
Ni12 Ni 0.97456 0.92147 0.39153 1.00000
P1 P 0.53027 0.76878 0.33702 1.00000
P2 P 0.80675 0.46973 0.23851 1.00000
P3 P 0.43175 0.19325 0.66298 1.00000
P4 P 0.23122 0.56825 0.76149 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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