La4Np4Ti3
Alexandria ALEXAlex-ID: agm010039631 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_568_spg12
La Np Ti
2024-04-20 18:25:40.305202
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010039631).
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 agm010039631
data_agm010039631
_cell_length_a 3.40640
_cell_length_b 8.05389
_cell_length_c 12.53431
_cell_angle_alpha 86.01619
_cell_angle_beta 52.48942
_cell_angle_gamma 91.87771
_cell_volume 270.88971
_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
La1 La 0.61343 0.33222 0.90542 1.00000
La2 La 0.38657 0.66778 0.09458 1.00000
La3 La 0.70392 0.71874 0.74984 1.00000
La4 La 0.29608 0.28126 0.25016 1.00000
Np1 Np 0.42451 0.55622 0.42405 1.00000
Np2 Np 0.25995 0.07687 0.74501 1.00000
Np3 Np 0.74005 0.92313 0.25499 1.00000
Np4 Np 0.57549 0.44378 0.57595 1.00000
Ti1 Ti 0.79284 0.85457 0.48142 1.00000
Ti2 Ti 0.20716 0.14543 0.51858 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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