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ZnFeH6

Alexandria ALEX

Alex-ID: agm007362247 · Space group: P-1 (#2)

Basic Information

Formula
ZnFeH6
Alex-ID
agm007362247
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
58.27
ų
Cell a
2.7980
Å
Cell b
4.7693
Å
Cell c
5.1356
Å
α angle
114.25
°
β angle
93.57
°
γ angle
107.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFeH6
Zn
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
0.0193
eV/atom
Corrected total energy
-29.0250
eV
Raw total energy
-29.0250
eV

Electronic Structure

Indirect band gap
0.9815
eV
Direct band gap
1.3762
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_297_spg12

Decomposition

Zn2FeH6 H2 FeH

Computed at

2025-06-26 07:36:48

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: agm007362247).

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 agm007362247
data_agm007362247
_cell_length_a     2.79802
_cell_length_b     4.76927
_cell_length_c     5.13559
_cell_angle_alpha  114.24547
_cell_angle_beta   93.57260
_cell_angle_gamma  107.38601
_cell_volume       58.26847
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79995 0.65962 0.72382 1.00000
  H2 H 0.59496 0.13771 0.19653 1.00000
  H3 H 0.97989 0.88627 0.24899 1.00000
  H4 H 0.40504 0.86229 0.80347 1.00000
  H5 H 0.20005 0.34038 0.27618 1.00000
  H6 H 0.02011 0.11373 0.75101 1.00000
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