Hf3Np(ScAs3)2
Alexandria ALEXAlex-ID: agm040856442 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
HfAs HfSc3As4 HfNpAs2
2025-03-09 06:16:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040856442).
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 agm040856442
data_agm040856442
_cell_length_a 6.72273
_cell_length_b 6.72273
_cell_length_c 6.76604
_cell_angle_alpha 80.41134
_cell_angle_beta 99.58866
_cell_angle_gamma 60.07100
_cell_volume 249.90741
_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
Hf1 Hf 0.16469 0.16469 0.50000 1.00000
Hf2 Hf 0.83531 0.83531 0.50000 1.00000
Hf3 Hf 0.50000 0.50000 0.50000 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
Sc1 Sc 0.33262 0.33262 0.00000 1.00000
Sc2 Sc 0.66738 0.66738 0.00000 1.00000
As1 As 0.42590 0.91415 0.25762 1.00000
As2 As 0.25612 0.74388 0.74603 1.00000
As3 As 0.57410 0.08585 0.74238 1.00000
As4 As 0.08585 0.57410 0.25762 1.00000
As5 As 0.74388 0.25612 0.25397 1.00000
As6 As 0.91415 0.42590 0.74238 1.00000
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