Zr4Te3N2
Alexandria ALEXAlex-ID: agm006220122 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_5_spg62
ZrTe2 Zr3Te4 ZrN
2024-01-29 10:17:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006220122).
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 agm006220122
data_agm006220122
_cell_length_a 7.36981
_cell_length_b 10.44482
_cell_length_c 10.06157
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 774.50325
_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
Te1 Te 0.88521 0.25000 0.20481 1.00000
Te2 Te 0.38521 0.25000 0.29519 1.00000
Te3 Te 0.11479 0.75000 0.79519 1.00000
Te4 Te 0.61479 0.75000 0.70481 1.00000
Te5 Te 0.63424 0.57718 0.37449 1.00000
Te6 Te 0.13424 0.92282 0.12551 1.00000
Te7 Te 0.36576 0.07718 0.62551 1.00000
Te8 Te 0.86576 0.42282 0.87449 1.00000
Te9 Te 0.36576 0.42282 0.62551 1.00000
Te10 Te 0.86576 0.07718 0.87449 1.00000
Te11 Te 0.63424 0.92282 0.37449 1.00000
Te12 Te 0.13424 0.57718 0.12551 1.00000
Zr1 Zr 0.53972 0.25000 0.82471 1.00000
Zr2 Zr 0.03972 0.25000 0.67529 1.00000
Zr3 Zr 0.46028 0.75000 0.17529 1.00000
Zr4 Zr 0.96028 0.75000 0.32471 1.00000
Zr5 Zr 0.70920 0.25000 0.48424 1.00000
Zr6 Zr 0.20920 0.25000 0.01576 1.00000
Zr7 Zr 0.29080 0.75000 0.51576 1.00000
Zr8 Zr 0.79080 0.75000 0.98424 1.00000
Zr9 Zr 0.59889 0.43003 0.11575 1.00000
Zr10 Zr 0.09889 0.06997 0.38425 1.00000
Zr11 Zr 0.40111 0.93003 0.88425 1.00000
Zr12 Zr 0.90111 0.56997 0.61575 1.00000
Zr13 Zr 0.40111 0.56997 0.88425 1.00000
Zr14 Zr 0.90111 0.93003 0.61575 1.00000
Zr15 Zr 0.59889 0.06997 0.11575 1.00000
Zr16 Zr 0.09889 0.43003 0.38425 1.00000
N1 N 0.59707 0.61500 0.03392 1.00000
N2 N 0.09707 0.88500 0.46608 1.00000
N3 N 0.40293 0.11500 0.96608 1.00000
N4 N 0.90293 0.38500 0.53392 1.00000
N5 N 0.40293 0.38500 0.96608 1.00000
N6 N 0.90293 0.11500 0.53392 1.00000
N7 N 0.59707 0.88500 0.03392 1.00000
N8 N 0.09707 0.61500 0.46608 1.00000
