ErHfTiN3
Alexandria ALEXAlex-ID: agm005038245 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_393_spg11
ErHfN2 TiN
2022-07-07 03:27:19.316395
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005038245).
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 agm005038245
data_agm005038245
_cell_length_a 3.16162
_cell_length_b 6.58086
_cell_length_c 8.19852
_cell_angle_alpha 92.10434
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 170.46473
_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 0.75000 0.86330 0.81472 1.00000
Er2 Er 0.25000 0.13670 0.18528 1.00000
Hf1 Hf 0.25000 0.63613 0.12931 1.00000
Hf2 Hf 0.75000 0.36387 0.87069 1.00000
Ti1 Ti 0.25000 0.15723 0.56987 1.00000
Ti2 Ti 0.75000 0.84277 0.43013 1.00000
N1 N 0.25000 0.84961 0.57773 1.00000
N2 N 0.75000 0.86163 0.14769 1.00000
N3 N 0.75000 0.39750 0.12482 1.00000
N4 N 0.75000 0.15039 0.42227 1.00000
N5 N 0.25000 0.60250 0.87518 1.00000
N6 N 0.25000 0.13837 0.85231 1.00000
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