ErHf2N3
Alexandria ALEXAlex-ID: agm005658951 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_35_spg14
ErHfN2 HfN
2023-08-23 20:34:40.437943
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658951).
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 agm005658951
data_agm005658951
_cell_length_a 4.61891
_cell_length_b 6.53997
_cell_length_c 9.82151
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99992
_cell_volume 296.68369
_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
Er1 Er 0.24998 0.87394 0.08083 1.00000
Er2 Er 0.24998 0.37394 0.41917 1.00000
Er3 Er 0.75002 0.62606 0.58083 1.00000
Er4 Er 0.75002 0.12606 0.91917 1.00000
Hf1 Hf 0.25003 0.87562 0.75044 1.00000
Hf2 Hf 0.25003 0.37562 0.74956 1.00000
Hf3 Hf 0.24999 0.87653 0.41536 1.00000
Hf4 Hf 0.24999 0.37653 0.08464 1.00000
Hf5 Hf 0.75001 0.62347 0.91536 1.00000
Hf6 Hf 0.75001 0.12347 0.58464 1.00000
Hf7 Hf 0.74997 0.62438 0.25044 1.00000
Hf8 Hf 0.74997 0.12438 0.24956 1.00000
N1 N 0.25002 0.63508 0.58893 1.00000
N2 N 0.25002 0.13508 0.91107 1.00000
N3 N 0.25001 0.61638 0.91260 1.00000
N4 N 0.25001 0.11638 0.58740 1.00000
N5 N 0.24997 0.62506 0.24992 1.00000
N6 N 0.24997 0.12506 0.25008 1.00000
N7 N 0.75003 0.87494 0.74992 1.00000
N8 N 0.75003 0.37494 0.75008 1.00000
N9 N 0.74999 0.88362 0.41260 1.00000
N10 N 0.74999 0.38362 0.08740 1.00000
N11 N 0.74998 0.86492 0.08893 1.00000
N12 N 0.74998 0.36492 0.41107 1.00000
