NdEr2ThAs4
Alexandria ALEXAlex-ID: agm045291399 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_877_spg5
Nd2ThAs3 Er5ThAs6 Er3ThAs4
2025-02-26 16:39:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045291399).
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
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# CIF generated by HEAS from Alexandria entry agm045291399
data_agm045291399
_cell_length_a 8.34455
_cell_length_b 8.34455
_cell_length_c 8.34455
_cell_angle_alpha 119.86365
_cell_angle_beta 120.08829
_cell_angle_gamma 90.04174
_cell_volume 411.00677
_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
Nd1 Nd 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.00000 0.50000 0.50000 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
Er2 Er 0.50000 0.00000 0.50000 1.00000
Er3 Er 0.50000 0.00000 0.00000 1.00000
Er4 Er 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.00000 0.50000 0.00000 1.00000
Th2 Th 0.00000 0.00000 0.50000 1.00000
As1 As 0.74734 0.75547 0.50812 1.00000
As2 As 0.74734 0.23922 0.99188 1.00000
As3 As 0.25266 0.76078 0.00812 1.00000
As4 As 0.25266 0.24453 0.49188 1.00000
As5 As 0.74770 0.75407 0.99363 1.00000
As6 As 0.26045 0.75407 0.50637 1.00000
As7 As 0.73955 0.24593 0.49363 1.00000
As8 As 0.25230 0.24593 0.00637 1.00000
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