Np3Ti2H3
Alexandria ALEXAlex-ID: agm006332500 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_15_spg12
TiH2 Np Ti
2024-02-24 10:37:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006332500).
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 agm006332500
data_agm006332500
_cell_length_a 7.54240
_cell_length_b 7.54240
_cell_length_c 4.47797
_cell_angle_alpha 84.79786
_cell_angle_beta 84.79786
_cell_angle_gamma 23.92494
_cell_volume 102.86330
_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
Np1 Np 0.39060 0.39060 0.28476 1.00000
Np2 Np 0.60940 0.60940 0.71524 1.00000
Np3 Np 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.70209 0.70209 0.27780 1.00000
Ti2 Ti 0.29791 0.29791 0.72220 1.00000
H1 H 0.87334 0.87334 0.90535 1.00000
H2 H 0.50000 0.50000 0.00000 1.00000
H3 H 0.12666 0.12666 0.09465 1.00000
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