ZrTa2C3
Alexandria ALEXAlex-ID: agm005652274 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4_spg71
ZrTa2C3
2023-08-07 08:43:42.056878
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652274).
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 agm005652274
data_agm005652274
_cell_length_a 3.20895
_cell_length_b 4.56585
_cell_length_c 5.58155
_cell_angle_alpha 114.14285
_cell_angle_beta 106.70595
_cell_angle_gamma 90.00000
_cell_volume 70.82578
_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 0.00000 0.50000 0.00000 1.00000
Ta1 Ta 0.66564 0.16564 0.33129 1.00000
Ta2 Ta 0.33436 0.83436 0.66871 1.00000
C1 C 0.32650 0.32650 0.65299 1.00000
C2 C 0.00000 0.00000 0.00000 1.00000
C3 C 0.67350 0.67350 0.34701 1.00000
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