Pm2Zr5H2
Alexandria ALEXAlex-ID: agm007108151 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_594_spg12
Pm Zr PmH2
2025-05-26 20:30:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007108151).
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 agm007108151
data_agm007108151
_cell_length_a 5.86664
_cell_length_b 5.86664
_cell_length_c 7.65721
_cell_angle_alpha 81.34007
_cell_angle_beta 98.65993
_cell_angle_gamma 135.38981
_cell_volume 182.61246
_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
Pm1 Pm 0.43789 0.56211 0.28848 1.00000
Pm2 Pm 0.56211 0.43789 0.71152 1.00000
Zr1 Zr 0.28522 0.71478 0.86057 1.00000
Zr2 Zr 0.71478 0.28522 0.13943 1.00000
Zr3 Zr 0.16292 0.83708 0.41456 1.00000
Zr4 Zr 0.83708 0.16292 0.58544 1.00000
Zr5 Zr 0.00000 0.00000 0.00000 1.00000
H1 H 0.20544 0.79456 0.13631 1.00000
H2 H 0.79456 0.20544 0.86369 1.00000
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