Ca2NiP2
Alexandria ALEXAlex-ID: agm003403299 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1401_spg12
Ca(NiP)2 CaNiP Ca5P4
2022-02-11 17:38:44.089965
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003403299).
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 agm003403299
data_agm003403299
_cell_length_a 3.83812
_cell_length_b 5.69114
_cell_length_c 10.04307
_cell_angle_alpha 75.56752
_cell_angle_beta 78.98399
_cell_angle_gamma 70.29350
_cell_volume 198.62464
_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 0.69703 0.24657 0.35937 1.00000
Ca2 Ca 0.91049 0.27701 0.90201 1.00000
Ca3 Ca 0.30297 0.75343 0.64063 1.00000
Ca4 Ca 0.08951 0.72299 0.09799 1.00000
Ni1 Ni 0.57272 0.17588 0.67868 1.00000
Ni2 Ni 0.42728 0.82412 0.32132 1.00000
P1 P 0.03929 0.33129 0.59012 1.00000
P2 P 0.65295 0.84176 0.85234 1.00000
P3 P 0.96071 0.66871 0.40988 1.00000
P4 P 0.34705 0.15824 0.14766 1.00000
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