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Zn2Fe8H

Alexandria ALEX

Alex-ID: agm007304381 · Space group: C2/m (#12)

Basic Information

Formula
Zn2Fe8H
Alex-ID
agm007304381
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.40
ų
Cell a
6.4813
Å
Cell b
6.4813
Å
Cell c
5.0659
Å
α angle
90.48
°
β angle
90.48
°
γ angle
35.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Fe8H
Zn
2.00 · 18.2%
Fe
8.00 · 72.7%
H
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
0.0465
eV/atom
Corrected total energy
-72.9857
eV
Raw total energy
-72.9857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0012
Total magnetisation
18.7131
μB

Additional Information

Prototype ID

AB2C8_475_spg12

Decomposition

ZnFe3H Zn9Fe4 Fe

Computed at

2024-03-26 11:46:13.580505

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: agm007304381).

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 agm007304381
data_agm007304381
_cell_length_a     6.48130
_cell_length_b     6.48130
_cell_length_c     5.06586
_cell_angle_alpha  90.47756
_cell_angle_beta   90.47756
_cell_angle_gamma  35.11353
_cell_volume       122.39904
_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 0.70037 0.70037 0.39603 1.00000
  Zn2 Zn 0.29963 0.29963 0.60397 1.00000
  Fe1 Fe 0.10390 0.10390 0.20398 1.00000
  Fe2 Fe 0.90309 0.90309 0.30800 1.00000
  Fe3 Fe 0.69928 0.69928 0.89868 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  Fe5 Fe 0.30072 0.30072 0.10132 1.00000
  Fe6 Fe 0.09691 0.09691 0.69200 1.00000
  Fe7 Fe 0.89610 0.89610 0.79602 1.00000
  Fe8 Fe 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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