TiCr(CoH4)2
Alexandria ALEXAlex-ID: agm007150153 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_812_spg12
CrH TiCoH3 H2 CoH
2024-03-06 00:28:07.505948
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007150153).
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 agm007150153
data_agm007150153
_cell_length_a 4.58357
_cell_length_b 4.52662
_cell_length_c 5.11683
_cell_angle_alpha 89.95959
_cell_angle_beta 106.54361
_cell_angle_gamma 120.43920
_cell_volume 86.40864
_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
Ti1 Ti 0.50000 0.00000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.16375 0.33210 0.50066 1.00000
Co2 Co 0.83625 0.66790 0.49934 1.00000
H1 H 0.41501 0.35846 0.30566 1.00000
H2 H 0.68310 0.10998 0.88706 1.00000
H3 H 0.58499 0.64154 0.69434 1.00000
H4 H 0.02123 0.55990 0.30966 1.00000
H5 H 0.97877 0.44010 0.69034 1.00000
H6 H 0.19730 0.04272 0.69447 1.00000
H7 H 0.80270 0.95728 0.30553 1.00000
H8 H 0.31690 0.89002 0.11294 1.00000
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