Zr5(MoH)2
Alexandria ALEXAlex-ID: agm007107978 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_9_spg12
ZrMo2 Zr ZrH2
2025-04-29 16:10:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007107978).
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 agm007107978
data_agm007107978
_cell_length_a 5.85434
_cell_length_b 5.85434
_cell_length_c 5.89029
_cell_angle_alpha 94.40506
_cell_angle_beta 85.59494
_cell_angle_gamma 132.07476
_cell_volume 149.31888
_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
Zr1 Zr 0.68608 0.31392 0.63248 1.00000
Zr2 Zr 0.31392 0.68608 0.36752 1.00000
Zr3 Zr 0.85417 0.14583 0.03733 1.00000
Zr4 Zr 0.14583 0.85417 0.96267 1.00000
Zr5 Zr 0.00000 0.00000 0.50000 1.00000
Mo1 Mo 0.56563 0.43437 0.18915 1.00000
Mo2 Mo 0.43437 0.56563 0.81085 1.00000
H1 H 0.82656 0.17344 0.38053 1.00000
H2 H 0.17344 0.82656 0.61947 1.00000
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