NdZrF7
Alexandria ALEXAlex-ID: agm005266487 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_8_spg4
NdZrF7
2023-05-07 14:13:06.614319
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266487).
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 agm005266487
data_agm005266487
_cell_length_a 5.95394
_cell_length_b 6.28451
_cell_length_c 8.51767
_cell_angle_alpha 77.28694
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 310.89679
_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 0.69928 0.34448 0.68884 1.00000
Nd2 Nd 0.19928 0.65552 0.31116 1.00000
Zr1 Zr 0.70677 0.18663 0.22485 1.00000
Zr2 Zr 0.20677 0.81337 0.77515 1.00000
F1 F 0.90124 0.54411 0.48071 1.00000
F2 F 0.40124 0.45589 0.51929 1.00000
F3 F 0.44370 0.05157 0.76555 1.00000
F4 F 0.94370 0.94843 0.23445 1.00000
F5 F 0.97197 0.05744 0.75480 1.00000
F6 F 0.47197 0.94256 0.24520 1.00000
F7 F 0.97135 0.57307 0.79071 1.00000
F8 F 0.47135 0.42693 0.20929 1.00000
F9 F 0.70051 0.23339 0.98038 1.00000
F10 F 0.20051 0.76661 0.01962 1.00000
F11 F 0.71232 0.14319 0.46885 1.00000
F12 F 0.21232 0.85681 0.53115 1.00000
F13 F 0.46922 0.59857 0.79203 1.00000
F14 F 0.96922 0.40143 0.20797 1.00000
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