MnNi4H7
Alexandria ALEXAlex-ID: agm006522945 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C7_217_spg31
MnNi4H5 NiH4 MnH2
2024-04-22 08:59:00.755551
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006522945).
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 agm006522945
data_agm006522945
_cell_length_a 3.55659
_cell_length_b 3.48383
_cell_length_c 13.16237
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 163.08923
_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
Mn1 Mn 0.26701 0.00000 0.00000 1.00000
Mn2 Mn 0.73299 0.50000 0.50000 1.00000
Ni1 Ni 0.26077 0.00000 0.60085 1.00000
Ni2 Ni 0.25165 0.50000 0.25037 1.00000
Ni3 Ni 0.74835 0.00000 0.24963 1.00000
Ni4 Ni 0.73923 0.50000 0.89915 1.00000
Ni5 Ni 0.73923 0.50000 0.10085 1.00000
Ni6 Ni 0.26077 0.00000 0.39915 1.00000
Ni7 Ni 0.25165 0.50000 0.74963 1.00000
Ni8 Ni 0.74835 0.00000 0.75037 1.00000
H1 H 0.25735 0.50000 0.38311 1.00000
H2 H 0.74265 0.00000 0.11689 1.00000
H3 H 0.73588 0.00000 0.62483 1.00000
H4 H 0.26412 0.50000 0.87517 1.00000
H5 H 0.26412 0.50000 0.12483 1.00000
H6 H 0.73588 0.00000 0.37517 1.00000
H7 H 0.24500 0.00000 0.73905 1.00000
H8 H 0.75500 0.50000 0.76095 1.00000
H9 H 0.75500 0.50000 0.23905 1.00000
H10 H 0.24500 0.00000 0.26095 1.00000
H11 H 0.01717 0.00000 0.50000 1.00000
H12 H 0.98283 0.50000 0.00000 1.00000
H13 H 0.25735 0.50000 0.61689 1.00000
H14 H 0.74265 0.00000 0.88311 1.00000
