AcY2TaN4
Alexandria ALEXAlex-ID: agm004776992 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_403_spg63
Ac3(TaN3)2 Ta2N YN Ac
2022-07-18 13:41:58.737393
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004776992).
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 agm004776992
data_agm004776992
_cell_length_a 3.49340
_cell_length_b 6.41227
_cell_length_c 12.13643
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 105.80710
_cell_volume 261.58275
_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
Ac1 Ac 0.09046 0.18091 0.75000 1.00000
Ac2 Ac 0.90954 0.81909 0.25000 1.00000
Y1 Y 0.37149 0.74298 0.53590 1.00000
Y2 Y 0.62851 0.25702 0.03590 1.00000
Y3 Y 0.62851 0.25702 0.46410 1.00000
Y4 Y 0.37149 0.74298 0.96410 1.00000
Ta1 Ta 0.83025 0.66050 0.75000 1.00000
Ta2 Ta 0.16975 0.33950 0.25000 1.00000
N1 N 0.26001 0.52002 0.11893 1.00000
N2 N 0.73999 0.47998 0.61893 1.00000
N3 N 0.73999 0.47998 0.88107 1.00000
N4 N 0.26001 0.52002 0.38107 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.42475 0.84951 0.75000 1.00000
N8 N 0.57525 0.15049 0.25000 1.00000
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