Ca(Np4B3)2
Alexandria ALEXAlex-ID: agm073003261 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_83_spg148
NpB2 Ca Np
2024-10-05 12:57:32.910594
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073003261).
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
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# CIF generated by HEAS from Alexandria entry agm073003261
data_agm073003261
_cell_length_a 4.98768
_cell_length_b 5.66937
_cell_length_c 9.07795
_cell_angle_alpha 93.76174
_cell_angle_beta 96.62521
_cell_angle_gamma 113.08869
_cell_volume 232.82597
_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 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.62450 0.32178 0.87994 1.00000
Np2 Np 0.37550 0.67822 0.12006 1.00000
Np3 Np 0.16658 0.76565 0.45510 1.00000
Np4 Np 0.49823 0.37137 0.38569 1.00000
Np5 Np 0.78091 0.90427 0.33367 1.00000
Np6 Np 0.83342 0.23435 0.54490 1.00000
Np7 Np 0.50177 0.62863 0.61431 1.00000
Np8 Np 0.21909 0.09573 0.66633 1.00000
B1 B 0.65133 0.19437 0.14508 1.00000
B2 B 0.97885 0.35263 0.26705 1.00000
B3 B 0.82461 0.53351 0.16675 1.00000
B4 B 0.34867 0.80563 0.85492 1.00000
B5 B 0.02115 0.64737 0.73295 1.00000
B6 B 0.17539 0.46649 0.83325 1.00000
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