Ca2Np5H2
Alexandria ALEXAlex-ID: agm007246503 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1747_spg9
Ca Np CaH2
2024-03-05 18:20:09.604831
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007246503).
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 agm007246503
data_agm007246503
_cell_length_a 9.98716
_cell_length_b 9.98716
_cell_length_c 11.87798
_cell_angle_alpha 59.75461
_cell_angle_beta 59.75461
_cell_angle_gamma 20.65577
_cell_volume 358.99014
_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 0.77729 0.16446 0.01503 1.00000
Ca2 Ca 0.16446 0.77729 0.51503 1.00000
Ca3 Ca 0.81070 0.98261 0.32964 1.00000
Ca4 Ca 0.98261 0.81070 0.82964 1.00000
Np1 Np 0.72803 0.63178 0.84425 1.00000
Np2 Np 0.32717 0.21558 0.71644 1.00000
Np3 Np 0.63178 0.72803 0.34425 1.00000
Np4 Np 0.21558 0.32717 0.21644 1.00000
Np5 Np 0.21877 0.21056 0.06493 1.00000
Np6 Np 0.41567 0.78762 0.74725 1.00000
Np7 Np 0.21056 0.21877 0.56493 1.00000
Np8 Np 0.78762 0.41567 0.24725 1.00000
Np9 Np 0.77299 0.42902 0.57184 1.00000
Np10 Np 0.42902 0.77299 0.07184 1.00000
H1 H 0.64627 0.28890 0.64758 1.00000
H2 H 0.66890 0.28292 0.39917 1.00000
H3 H 0.28890 0.64627 0.14758 1.00000
H4 H 0.28292 0.66890 0.89917 1.00000
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