Ca2Np5Ti2
Alexandria ALEXAlex-ID: agm009705259 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_783_spg69
Ca Np Ti
2024-04-12 00:42:42.719461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009705259).
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 agm009705259
data_agm009705259
_cell_length_a 5.26504
_cell_length_b 5.75563
_cell_length_c 7.23358
_cell_angle_alpha 100.59661
_cell_angle_beta 93.64409
_cell_angle_gamma 111.06487
_cell_volume 199.04791
_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 0.31418 0.69162 0.01657 1.00000
Ca2 Ca 0.61731 0.32142 0.94704 1.00000
Np1 Np 0.81049 0.60552 0.61039 1.00000
Np2 Np 0.22718 0.37409 0.37437 1.00000
Np3 Np 0.46948 0.80883 0.58519 1.00000
Np4 Np 0.57192 0.17333 0.40658 1.00000
Np5 Np 0.99462 0.07328 0.07498 1.00000
Ti1 Ti 0.91921 0.76900 0.33261 1.00000
Ti2 Ti 0.07561 0.18290 0.65226 1.00000
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