NpTa2AlC4
Alexandria ALEXAlex-ID: agm004780909 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_403_spg63
NpTa3C4 NpTaC2 C Al4C3
2022-07-13 10:30:22.377964
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004780909).
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 agm004780909
data_agm004780909
_cell_length_a 3.22579
_cell_length_b 5.69374
_cell_length_c 11.12405
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.45575
_cell_volume 195.94418
_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 0.11324 0.22647 0.75000 1.00000
Np2 Np 0.88676 0.77353 0.25000 1.00000
Ta1 Ta 0.36936 0.73873 0.54180 1.00000
Ta2 Ta 0.63064 0.26127 0.04180 1.00000
Ta3 Ta 0.63064 0.26127 0.45820 1.00000
Ta4 Ta 0.36936 0.73873 0.95820 1.00000
Al1 Al 0.84842 0.69683 0.75000 1.00000
Al2 Al 0.15158 0.30317 0.25000 1.00000
C1 C 0.26595 0.53190 0.11549 1.00000
C2 C 0.73405 0.46810 0.61549 1.00000
C3 C 0.73405 0.46810 0.88451 1.00000
C4 C 0.26595 0.53190 0.38451 1.00000
C5 C 0.00000 0.00000 0.50000 1.00000
C6 C 0.00000 0.00000 0.00000 1.00000
C7 C 0.45207 0.90414 0.75000 1.00000
C8 C 0.54793 0.09586 0.25000 1.00000
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