Ta2H7C
Alexandria ALEXAlex-ID: agm006201307 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1361_spg5
TaH2 TaH H4C
2023-11-04 13:24:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201307).
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 agm006201307
data_agm006201307
_cell_length_a 4.48383
_cell_length_b 4.48446
_cell_length_c 5.11522
_cell_angle_alpha 116.11268
_cell_angle_beta 64.02924
_cell_angle_gamma 106.94509
_cell_volume 82.40676
_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
H1 H 0.91996 0.58862 0.21033 1.00000
H2 H 0.73134 0.94301 0.76428 1.00000
H3 H 0.67990 0.40290 0.73289 1.00000
H4 H 0.92111 0.16341 0.26131 1.00000
H5 H 0.34093 0.82324 0.49675 1.00000
H6 H 0.46110 0.21471 0.22990 1.00000
H7 H 0.10669 0.40217 0.78193 1.00000
C1 C 0.13346 0.61585 0.99652 1.00000
Ta1 Ta 0.31049 0.11008 0.90824 1.00000
Ta2 Ta 0.62741 0.79339 0.08601 1.00000
Get direct link