Ca4Np4Ti3
Alexandria ALEXAlex-ID: agm009798804 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_28_spg1
Ca Np Ti
2024-04-12 00:30:32.226830
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009798804).
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 agm009798804
data_agm009798804
_cell_length_a 3.42900
_cell_length_b 7.07827
_cell_length_c 14.96700
_cell_angle_alpha 85.96962
_cell_angle_beta 124.87356
_cell_angle_gamma 104.06780
_cell_volume 288.01496
_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 0.42101 0.35101 0.89801 1.00000
Ca2 Ca 0.57899 0.64899 0.10199 1.00000
Ca3 Ca 0.17307 0.53307 0.36303 1.00000
Ca4 Ca 0.82693 0.46693 0.63697 1.00000
Np1 Np 0.96651 0.82769 0.82051 1.00000
Np2 Np 0.71585 0.09793 0.46662 1.00000
Np3 Np 0.28415 0.90207 0.53338 1.00000
Np4 Np 0.03349 0.17231 0.17949 1.00000
Ti1 Ti 0.29759 0.07371 0.70421 1.00000
Ti2 Ti 0.70241 0.92629 0.29579 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
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