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Zn5(FeH)2

Alexandria ALEX

Alex-ID: agm007259744 · Space group: C2/m (#12)

Basic Information

Formula
Zn5(FeH)2
Alex-ID
agm007259744
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.33
ų
Cell a
6.9662
Å
Cell b
6.9662
Å
Cell c
6.3613
Å
α angle
95.28
°
β angle
95.28
°
γ angle
21.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5(FeH)2
Zn
5.00 · 55.6%
Fe
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1477
eV/atom
Formation energy
0.1064
eV/atom
Corrected total energy
-28.8384
eV
Raw total energy
-28.8384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
2.7053
Total magnetisation
4.2476
μB

Additional Information

Prototype ID

A2B2C5_404_spg12

Decomposition

Zn10Fe3 Zn2FeH6 ZnFe3H

Computed at

2024-06-24 12:10:44.507098

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: agm007259744).

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 agm007259744
data_agm007259744
_cell_length_a     6.96621
_cell_length_b     6.96621
_cell_length_c     6.36133
_cell_angle_alpha  95.27573
_cell_angle_beta   95.27573
_cell_angle_gamma  21.83881
_cell_volume       114.33195
_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
  Zn1 Zn 0.19075 0.19075 0.75593 1.00000
  Zn2 Zn 0.80925 0.80925 0.24407 1.00000
  Zn3 Zn 0.11906 0.11906 0.16386 1.00000
  Zn4 Zn 0.88094 0.88094 0.83614 1.00000
  Zn5 Zn 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.45671 0.45671 0.15613 1.00000
  Fe2 Fe 0.54329 0.54329 0.84387 1.00000
  H1 H 0.22677 0.22677 0.33746 1.00000
  H2 H 0.77323 0.77323 0.66254 1.00000
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