TbPHN3
Alexandria ALEXAlex-ID: agm007654760 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_775_spg12
TbPHN3
2024-03-16 09:50:42.959474
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007654760).
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 agm007654760
data_agm007654760
_cell_length_a 5.63676
_cell_length_b 5.71613
_cell_length_c 6.00532
_cell_angle_alpha 64.20296
_cell_angle_beta 76.23489
_cell_angle_gamma 69.19583
_cell_volume 162.05091
_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
Tb1 Tb 0.29052 0.53070 0.76505 1.00000
Tb2 Tb 0.70948 0.46930 0.23495 1.00000
P1 P 0.79791 0.12767 0.91904 1.00000
P2 P 0.20209 0.87233 0.08096 1.00000
H1 H 0.48841 0.04414 0.24858 1.00000
H2 H 0.51159 0.95586 0.75142 1.00000
N1 N 0.96089 0.79184 0.02381 1.00000
N2 N 0.55316 0.20368 0.11860 1.00000
N3 N 0.70591 0.28336 0.64944 1.00000
N4 N 0.29409 0.71664 0.35056 1.00000
N5 N 0.44684 0.79632 0.88140 1.00000
N6 N 0.03911 0.20816 0.97619 1.00000
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