Zr4ScNb5
Alexandria ALEXAlex-ID: agm063236201 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_70_spg2
Zr5Sc Zr3Sc ZrNb17
2024-10-15 13:53:33.458361
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063236201).
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 agm063236201
data_agm063236201
_cell_length_a 7.64820
_cell_length_b 7.64820
_cell_length_c 5.96684
_cell_angle_alpha 75.33566
_cell_angle_beta 75.33566
_cell_angle_gamma 37.50427
_cell_volume 204.76203
_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
Zr1 Zr 0.59690 0.59690 0.63150 1.00000
Zr2 Zr 0.19798 0.19798 0.20566 1.00000
Zr3 Zr 0.80202 0.80202 0.79434 1.00000
Zr4 Zr 0.40310 0.40310 0.36850 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.21014 0.21014 0.69620 1.00000
Nb2 Nb 0.78986 0.78986 0.30380 1.00000
Nb3 Nb 0.39191 0.39191 0.86043 1.00000
Nb4 Nb 0.00000 0.00000 0.50000 1.00000
Nb5 Nb 0.60809 0.60809 0.13957 1.00000
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