Zr2Mn17H3
Alexandria ALEXAlex-ID: agm006303136 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Zr2Mn17H3
Alex-ID
agm006303136
Elements
3
Sites
44
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
477.97
ų
Cell a
8.2861
Å
Cell b
8.2861
Å
Cell c
8.0374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn17H3
Zr
4.00 · 9.1%
Mn
34.00 · 77.3%
H
6.00 · 13.6%
Energy & Stability
Energy above hull
0.0588
eV/atom
Formation energy
-0.0883
eV/atom
Corrected total energy
-369.2794
eV
Raw total energy
-369.2794
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.5798
Total magnetisation
4.3938
μB
Additional Information
Prototype ID
A2B3C17_0_spg194
Decomposition
ZrMn12 Mn ZrH2
Computed at
2025-05-26 22:51:55
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006303136).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006303136
data_agm006303136
_cell_length_a 8.28613
_cell_length_b 8.28613
_cell_length_c 8.03740
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.98742
_cell_volume 477.97445
_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 0.33338 0.66662 0.25000 1.00000
Zr2 Zr 0.66662 0.33338 0.75000 1.00000
Zr3 Zr 0.00006 0.99994 0.25000 1.00000
Zr4 Zr 0.99994 0.00006 0.75000 1.00000
Mn1 Mn 0.67365 0.62026 0.25000 1.00000
Mn2 Mn 0.32635 0.37974 0.75000 1.00000
Mn3 Mn 0.37971 0.05324 0.25000 1.00000
Mn4 Mn 0.32630 0.94681 0.75000 1.00000
Mn5 Mn 0.62029 0.94676 0.75000 1.00000
Mn6 Mn 0.67370 0.05319 0.25000 1.00000
Mn7 Mn 0.94681 0.32630 0.25000 1.00000
Mn8 Mn 0.62026 0.67365 0.75000 1.00000
Mn9 Mn 0.05319 0.67370 0.75000 1.00000
Mn10 Mn 0.37974 0.32635 0.25000 1.00000
Mn11 Mn 0.05324 0.37971 0.75000 1.00000
Mn12 Mn 0.94676 0.62029 0.25000 1.00000
Mn13 Mn 0.33328 0.66672 0.60563 1.00000
Mn14 Mn 0.66672 0.33328 0.39437 1.00000
Mn15 Mn 0.66672 0.33328 0.10563 1.00000
Mn16 Mn 0.33328 0.66672 0.89437 1.00000
Mn17 Mn 0.16750 0.83250 0.02205 1.00000
Mn18 Mn 0.83250 0.16750 0.97795 1.00000
Mn19 Mn 0.16753 0.33498 0.02204 1.00000
Mn20 Mn 0.83250 0.16750 0.52205 1.00000
Mn21 Mn 0.83247 0.66502 0.97796 1.00000
Mn22 Mn 0.16750 0.83250 0.47795 1.00000
Mn23 Mn 0.66502 0.83247 0.02204 1.00000
Mn24 Mn 0.83247 0.66502 0.52204 1.00000
Mn25 Mn 0.33498 0.16753 0.97796 1.00000
Mn26 Mn 0.16753 0.33498 0.47796 1.00000
Mn27 Mn 0.33498 0.16753 0.52204 1.00000
Mn28 Mn 0.66502 0.83247 0.47796 1.00000
Mn29 Mn 0.50000 0.50000 0.00000 1.00000
Mn30 Mn 0.50000 0.00000 0.00000 1.00000
Mn31 Mn 0.50000 0.50000 0.50000 1.00000
Mn32 Mn 0.00000 0.50000 0.00000 1.00000
Mn33 Mn 0.50000 0.00000 0.50000 1.00000
Mn34 Mn 0.00000 0.50000 0.50000 1.00000
H1 H 0.15839 0.84161 0.25000 1.00000
H2 H 0.84161 0.15839 0.75000 1.00000
H3 H 0.15817 0.31609 0.25000 1.00000
H4 H 0.84183 0.68391 0.75000 1.00000
H5 H 0.68391 0.84183 0.25000 1.00000
H6 H 0.31609 0.15817 0.75000 1.00000
