Ta(CrH2)2
Alexandria ALEXAlex-ID: agm003458917 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
TaH2 CrH
2022-02-28 19:29:38.026418
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458917).
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 agm003458917
data_agm003458917
_cell_length_a 5.29459
_cell_length_b 5.29470
_cell_length_c 5.29772
_cell_angle_alpha 119.96121
_cell_angle_beta 119.95163
_cell_angle_gamma 90.02302
_cell_volume 105.13120
_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 0.24993 0.75011 0.49999 1.00000
Ta2 Ta 0.00007 0.99990 0.00001 1.00000
Cr1 Cr 0.62501 0.37501 0.75001 1.00000
Cr2 Cr 0.62500 0.87499 0.24998 1.00000
Cr3 Cr 0.62501 0.37500 0.25002 1.00000
Cr4 Cr 0.12499 0.37500 0.74998 1.00000
H1 H 0.85589 0.14471 0.28899 1.00000
H2 H 0.39410 0.60529 0.21101 1.00000
H3 H 0.85551 0.56692 0.71091 1.00000
H4 H 0.85537 0.14411 0.71111 1.00000
H5 H 0.43297 0.14446 0.28896 1.00000
H6 H 0.39450 0.18309 0.78910 1.00000
H7 H 0.39462 0.60587 0.78887 1.00000
H8 H 0.81703 0.60554 0.21105 1.00000
Get direct link