ZrTcI
Alexandria ALEXAlex-ID: agm002034438 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_1863_spg1
ZrTc2 ZrI3 ZrTc
2021-11-19 23:23:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002034438).
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 agm002034438
data_agm002034438
_cell_length_a 3.51144
_cell_length_b 5.39363
_cell_length_c 9.52324
_cell_angle_alpha 73.82827
_cell_angle_beta 89.85399
_cell_angle_gamma 71.00926
_cell_volume 163.02677
_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
I1 I 0.17583 0.39558 0.91183 1.00000
I2 I 0.99988 0.75779 0.24234 1.00000
Tc1 Tc 0.21630 0.31965 0.50507 1.00000
Tc2 Tc 0.86958 0.01380 0.45070 1.00000
Zr1 Zr 0.82956 0.09000 0.74816 1.00000
Zr2 Zr 0.53167 0.68755 0.62955 1.00000
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