ThTaC2
Alexandria ALEXAlex-ID: agm005802976 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_229_spg62
ThTaC2
2023-07-11 20:44:10.240147
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802976).
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 agm005802976
data_agm005802976
_cell_length_a 3.52661
_cell_length_b 5.99525
_cell_length_c 11.36528
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 240.29535
_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
Th1 Th 0.75000 0.08194 0.14004 1.00000
Th2 Th 0.25000 0.91806 0.85996 1.00000
Th3 Th 0.75000 0.58194 0.35996 1.00000
Th4 Th 0.25000 0.41806 0.64004 1.00000
Ta1 Ta 0.25000 0.58397 0.10674 1.00000
Ta2 Ta 0.25000 0.08397 0.39326 1.00000
Ta3 Ta 0.75000 0.41603 0.89326 1.00000
Ta4 Ta 0.75000 0.91603 0.60674 1.00000
C1 C 0.75000 0.21596 0.48366 1.00000
C2 C 0.25000 0.78404 0.51634 1.00000
C3 C 0.75000 0.71596 0.01634 1.00000
C4 C 0.25000 0.28404 0.98366 1.00000
C5 C 0.75000 0.16667 0.75250 1.00000
C6 C 0.25000 0.33333 0.25250 1.00000
C7 C 0.75000 0.66667 0.74750 1.00000
C8 C 0.25000 0.83333 0.24750 1.00000
Get direct link