Ca3Nd5F
Alexandria ALEXAlex-ID: agm072280944 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1106_spg38
Ca Nd CaF2
2024-09-24 07:36:35.192692
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072280944).
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 agm072280944
data_agm072280944
_cell_length_a 6.62274
_cell_length_b 7.19941
_cell_length_c 7.20293
_cell_angle_alpha 64.91307
_cell_angle_beta 90.12382
_cell_angle_gamma 90.18597
_cell_volume 311.03510
_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
Ca1 Ca 0.42424 0.31260 0.05484 1.00000
Ca2 Ca 0.59961 0.31516 0.54919 1.00000
Ca3 Ca 0.58086 0.81242 0.04679 1.00000
Nd1 Nd 0.41402 0.81477 0.54969 1.00000
Nd2 Nd 0.09586 0.55918 0.30835 1.00000
Nd3 Nd 0.94326 0.56435 0.78107 1.00000
Nd4 Nd 0.10210 0.07431 0.79373 1.00000
Nd5 Nd 0.93443 0.04965 0.31647 1.00000
F1 F 0.91009 0.86029 0.09022 1.00000
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