Ta2Cr2Ni2H
Alexandria ALEXAlex-ID: agm073028987 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_816_spg38
TaCr2 CrH TaH TaNi3
2024-10-29 00:46:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073028987).
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 agm073028987
data_agm073028987
_cell_length_a 4.95605
_cell_length_b 4.95605
_cell_length_c 7.99304
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 121.77341
_cell_volume 166.90585
_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 0.66843 0.33157 0.18558 1.00000
Ta2 Ta 0.66843 0.33157 0.81442 1.00000
Ta3 Ta 0.34655 0.65345 0.30755 1.00000
Ta4 Ta 0.34655 0.65345 0.69245 1.00000
Cr1 Cr 0.99307 0.00693 0.24185 1.00000
Cr2 Cr 0.99307 0.00693 0.75815 1.00000
Cr3 Cr 0.80584 0.64795 0.50000 1.00000
Cr4 Cr 0.35205 0.19416 0.50000 1.00000
Ni1 Ni 0.66069 0.83150 0.00000 1.00000
Ni2 Ni 0.16850 0.33931 0.00000 1.00000
Ni3 Ni 0.16632 0.83368 0.00000 1.00000
Ni4 Ni 0.82695 0.17305 0.50000 1.00000
H1 H 0.13929 0.86071 0.37585 1.00000
H2 H 0.13929 0.86071 0.62415 1.00000
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