TaCr3Tc4
Alexandria ALEXAlex-ID: agm047016591 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_344_spg139
Tc Cr TaTc
2024-10-15 09:44:56.608357
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047016591).
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
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# CIF generated by HEAS from Alexandria entry agm047016591
data_agm047016591
_cell_length_a 6.81101
_cell_length_b 6.81101
_cell_length_c 6.81101
_cell_angle_alpha 143.16563
_cell_angle_beta 143.16563
_cell_angle_gamma 53.07681
_cell_volume 112.85804
_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
Ta1 Ta 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.75434 0.75434 0.00000 1.00000
Cr3 Cr 0.24566 0.24566 0.00000 1.00000
Tc1 Tc 0.36996 0.86996 0.50000 1.00000
Tc2 Tc 0.63004 0.13004 0.50000 1.00000
Tc3 Tc 0.13004 0.63004 0.50000 1.00000
Tc4 Tc 0.86996 0.36996 0.50000 1.00000
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