Ca2NdF7
Alexandria ALEXAlex-ID: agm005257293 · Space group: P3m1 (#156)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_214_spg8
NdF3 CaF2
2023-05-14 03:32:09.929413
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257293).
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 agm005257293
data_agm005257293
_cell_length_a 3.93820
_cell_length_b 3.93820
_cell_length_c 30.80301
_cell_angle_alpha 89.88893
_cell_angle_beta 89.88893
_cell_angle_gamma 60.03035
_cell_volume 413.85861
_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 0.96401 0.96401 0.02006 1.00000
Ca2 Ca 0.29610 0.29610 0.12755 1.00000
Ca3 Ca 0.62831 0.62831 0.22994 1.00000
Ca4 Ca 0.96064 0.96064 0.33257 1.00000
Ca5 Ca 0.29386 0.29386 0.43426 1.00000
Ca6 Ca 0.63108 0.63108 0.91754 1.00000
Nd1 Nd 0.62765 0.62765 0.55753 1.00000
Nd2 Nd 0.29835 0.29835 0.80780 1.00000
Nd3 Nd 0.96484 0.96484 0.68305 1.00000
F1 F 0.96314 0.96314 0.09816 1.00000
F2 F 0.62920 0.62920 0.15064 1.00000
F3 F 0.29524 0.29524 0.20168 1.00000
F4 F 0.96140 0.96140 0.25301 1.00000
F5 F 0.62741 0.62741 0.40561 1.00000
F6 F 0.62761 0.62761 0.30375 1.00000
F7 F 0.29390 0.29390 0.35394 1.00000
F8 F 0.96095 0.96095 0.55833 1.00000
F9 F 0.96028 0.96028 0.45516 1.00000
F10 F 0.29387 0.29387 0.51296 1.00000
F11 F 0.29800 0.29800 0.68687 1.00000
F12 F 0.29414 0.29414 0.59478 1.00000
F13 F 0.62872 0.62872 0.63819 1.00000
F14 F 0.63167 0.63167 0.81281 1.00000
F15 F 0.63153 0.63153 0.71991 1.00000
F16 F 0.96498 0.96498 0.76310 1.00000
F17 F 0.96432 0.96432 0.94027 1.00000
F18 F 0.96481 0.96481 0.84439 1.00000
F19 F 0.29794 0.29794 0.88687 1.00000
F20 F 0.29767 0.29767 0.99115 1.00000
F21 F 0.63044 0.63044 0.04090 1.00000
