Np5(TiH)2
Alexandria ALEXAlex-ID: agm006547725 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1836_spg1
TiH2 Np Ti
2024-03-03 22:19:06.682336
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006547725).
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 agm006547725
data_agm006547725
_cell_length_a 5.10107
_cell_length_b 7.58558
_cell_length_c 7.38966
_cell_angle_alpha 82.91966
_cell_angle_beta 74.97518
_cell_angle_gamma 76.87825
_cell_volume 268.32241
_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 0.57927 0.39293 0.55772 1.00000
Np2 Np 0.14042 0.81109 0.19869 1.00000
Np3 Np 0.99449 0.20483 0.68475 1.00000
Np4 Np 0.55179 0.69158 0.33530 1.00000
Np5 Np 0.04223 0.19250 0.01976 1.00000
Np6 Np 0.24199 0.73468 0.86576 1.00000
Np7 Np 0.37527 0.39917 0.89967 1.00000
Np8 Np 0.70569 0.47722 0.06882 1.00000
Np9 Np 0.45136 0.98392 0.66167 1.00000
Np10 Np 0.92215 0.99047 0.48270 1.00000
Ti1 Ti 0.46414 0.10361 0.26835 1.00000
Ti2 Ti 0.67835 0.91283 0.93516 1.00000
Ti3 Ti 0.90083 0.63418 0.65087 1.00000
Ti4 Ti 0.11394 0.44369 0.30703 1.00000
H1 H 0.79687 0.99179 0.12415 1.00000
H2 H 0.16556 0.43561 0.54707 1.00000
H3 H 0.48414 0.33539 0.30813 1.00000
H4 H 0.21951 0.76452 0.58439 1.00000
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