Zr2Sc2Mn22H
Alexandria ALEXAlex-ID: agm006405488 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D22_0_spg8
Zr3ScMn8 ZrMn12 ScMn2 ScH2
2025-05-29 23:03:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006405488).
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 agm006405488
data_agm006405488
_cell_length_a 6.38680
_cell_length_b 6.38680
_cell_length_c 11.84264
_cell_angle_alpha 88.36442
_cell_angle_beta 91.63558
_cell_angle_gamma 136.95970
_cell_volume 329.55012
_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 0.99816 0.00184 0.99602 1.00000
Zr2 Zr 0.49755 0.50245 0.49775 1.00000
Sc1 Sc 0.67676 0.32324 0.67925 1.00000
Sc2 Sc 0.18439 0.81561 0.18212 1.00000
Mn1 Mn 0.61140 0.38860 0.89172 1.00000
Mn2 Mn 0.11749 0.88251 0.39349 1.00000
Mn3 Mn 0.88954 0.11046 0.61495 1.00000
Mn4 Mn 0.39492 0.60508 0.11236 1.00000
Mn5 Mn 0.08772 0.91228 0.58738 1.00000
Mn6 Mn 0.60646 0.39354 0.10605 1.00000
Mn7 Mn 0.38889 0.61111 0.88974 1.00000
Mn8 Mn 0.89805 0.10195 0.39634 1.00000
Mn9 Mn 0.23589 0.25462 0.75529 1.00000
Mn10 Mn 0.74481 0.74899 0.25783 1.00000
Mn11 Mn 0.74538 0.76411 0.75529 1.00000
Mn12 Mn 0.25101 0.25519 0.25783 1.00000
Mn13 Mn 0.00983 0.49542 0.49406 1.00000
Mn14 Mn 0.50883 0.99918 0.99263 1.00000
Mn15 Mn 0.50458 0.99017 0.49406 1.00000
Mn16 Mn 0.00082 0.49117 0.99263 1.00000
Mn17 Mn 0.31426 0.68574 0.67747 1.00000
Mn18 Mn 0.82145 0.17855 0.17871 1.00000
Mn19 Mn 0.17753 0.82247 0.81597 1.00000
Mn20 Mn 0.68341 0.31659 0.31809 1.00000
Mn21 Mn 0.83059 0.16941 0.83313 1.00000
Mn22 Mn 0.33812 0.66188 0.33386 1.00000
H1 H 0.49722 0.50278 0.99590 1.00000
