Ac2NdAs3
Alexandria ALEXAlex-ID: agm005653733 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
NdAs AcAs
2023-08-07 04:45:39.580205
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653733).
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 agm005653733
data_agm005653733
_cell_length_a 7.72654
_cell_length_b 7.72654
_cell_length_c 14.10715
_cell_angle_alpha 100.51598
_cell_angle_beta 100.51598
_cell_angle_gamma 109.48414
_cell_volume 753.23293
_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 0.99944 0.49944 0.99887 1.00000
Ac2 Ac 0.41708 0.41708 0.83416 1.00000
Ac3 Ac 0.83292 0.33292 0.66584 1.00000
Ac4 Ac 0.25056 0.25056 0.50113 1.00000
Ac5 Ac 0.74944 0.74944 0.49887 1.00000
Ac6 Ac 0.66708 0.16708 0.33416 1.00000
Ac7 Ac 0.58292 0.58292 0.16584 1.00000
Ac8 Ac 0.50056 0.00056 0.00113 1.00000
Nd1 Nd 0.91648 0.91648 0.83296 1.00000
Nd2 Nd 0.33352 0.83352 0.66704 1.00000
Nd3 Nd 0.16648 0.66648 0.33296 1.00000
Nd4 Nd 0.08352 0.08352 0.16704 1.00000
As1 As 0.16508 0.67475 0.82954 1.00000
As2 As 0.66446 0.15480 0.82954 1.00000
As3 As 0.08492 0.07525 0.67046 1.00000
As4 As 0.58554 0.59520 0.67046 1.00000
As5 As 0.01046 0.51046 0.50000 1.00000
As6 As 0.48954 0.98954 0.50000 1.00000
As7 As 0.40480 0.41446 0.32954 1.00000
As8 As 0.92475 0.91508 0.32954 1.00000
As9 As 0.84520 0.33554 0.17046 1.00000
As10 As 0.32525 0.83492 0.17046 1.00000
As11 As 0.23954 0.23954 1.00000 1.00000
As12 As 0.76046 0.76046 0.00000 1.00000
