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Zr(MnH3)2

Alexandria ALEX

Alex-ID: agm006595083 · Space group: C2/m (#12)

Basic Information

Formula
Zr(MnH3)2
Alex-ID
agm006595083
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
67.23
ų
Cell a
3.6961
Å
Cell b
3.6961
Å
Cell c
5.4338
Å
α angle
72.70
°
β angle
107.30
°
γ angle
89.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(MnH3)2
Zr
1.00 · 11.1%
Mn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.1791
eV/atom
Corrected total energy
-47.9375
eV
Raw total energy
-47.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
2.7465
Total magnetisation
4.1645
μB

Additional Information

Prototype ID

AB2C6_867_spg12

Decomposition

MnH2 ZrMnH5 Mn4H3

Computed at

2025-05-27 19:12:51

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: agm006595083).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006595083
data_agm006595083
_cell_length_a     3.69614
_cell_length_b     3.69614
_cell_length_c     5.43383
_cell_angle_alpha  72.70080
_cell_angle_beta   107.29920
_cell_angle_gamma  89.12101
_cell_volume       67.23027
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.74986 0.74986 0.50000 1.00000
  Mn2 Mn 0.25014 0.25014 0.50000 1.00000
  H1 H 0.91240 0.69133 0.82899 1.00000
  H2 H 0.69133 0.91240 0.17101 1.00000
  H3 H 0.08760 0.30867 0.17101 1.00000
  H4 H 0.30867 0.08760 0.82899 1.00000
  H5 H 0.72836 0.27164 0.46673 1.00000
  H6 H 0.27164 0.72836 0.53327 1.00000
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