TaCo2B
Alexandria ALEXAlex-ID: agm005736751 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_547_spg62
TaCo2B
2023-07-11 19:56:25.713719
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005736751).
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 agm005736751
data_agm005736751
_cell_length_a 4.58880
_cell_length_b 6.31929
_cell_length_c 11.88034
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 344.50535
_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 0.48849 0.25000 0.13795 1.00000
Ta2 Ta 0.98849 0.75000 0.36205 1.00000
Ta3 Ta 0.51151 0.75000 0.86205 1.00000
Ta4 Ta 0.01151 0.25000 0.63795 1.00000
Ta5 Ta 0.77182 0.25000 0.38853 1.00000
Ta6 Ta 0.27182 0.75000 0.11147 1.00000
Ta7 Ta 0.22818 0.75000 0.61147 1.00000
Ta8 Ta 0.72818 0.25000 0.88853 1.00000
Co1 Co 0.99622 0.05470 0.21283 1.00000
Co2 Co 0.49622 0.94530 0.28717 1.00000
Co3 Co 0.00378 0.55470 0.78717 1.00000
Co4 Co 0.50378 0.44530 0.71283 1.00000
Co5 Co 0.00378 0.94530 0.78717 1.00000
Co6 Co 0.50378 0.05470 0.71283 1.00000
Co7 Co 0.99622 0.44530 0.21283 1.00000
Co8 Co 0.49622 0.55470 0.28717 1.00000
Co9 Co 0.75726 0.55415 0.03572 1.00000
Co10 Co 0.25726 0.44585 0.46428 1.00000
Co11 Co 0.24274 0.05415 0.96428 1.00000
Co12 Co 0.74274 0.94585 0.53572 1.00000
Co13 Co 0.24274 0.44585 0.96428 1.00000
Co14 Co 0.74274 0.55415 0.53572 1.00000
Co15 Co 0.75726 0.94585 0.03572 1.00000
Co16 Co 0.25726 0.05415 0.46428 1.00000
B1 B 0.26840 0.25000 0.31889 1.00000
B2 B 0.76840 0.75000 0.18111 1.00000
B3 B 0.73160 0.75000 0.68111 1.00000
B4 B 0.23160 0.25000 0.81889 1.00000
B5 B 0.98024 0.25000 0.06817 1.00000
B6 B 0.48024 0.75000 0.43183 1.00000
B7 B 0.01976 0.75000 0.93183 1.00000
B8 B 0.51976 0.25000 0.56817 1.00000
