Zr2Ti4In3
Alexandria ALEXAlex-ID: agm005642839 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_298_spg12
Ti3In Zr3In ZrIn
2023-06-29 05:17:10.036220
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642839).
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 agm005642839
data_agm005642839
_cell_length_a 4.22891
_cell_length_b 5.46716
_cell_length_c 9.24733
_cell_angle_alpha 68.21779
_cell_angle_beta 90.00000
_cell_angle_gamma 112.75277
_cell_volume 180.49520
_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
Zr1 Zr 0.32792 0.65585 0.22682 1.00000
Zr2 Zr 0.67208 0.34415 0.77318 1.00000
Ti1 Ti 0.67026 0.34052 0.10453 1.00000
Ti2 Ti 0.99716 0.99433 0.67768 1.00000
Ti3 Ti 0.00284 0.00567 0.32232 1.00000
Ti4 Ti 0.32974 0.65948 0.89547 1.00000
In1 In 0.34454 0.68909 0.55490 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
In3 In 0.65546 0.31091 0.44510 1.00000
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