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ZnFe2SiH8

Alexandria ALEX

Alex-ID: agm007446497 · Space group: P-1 (#2)

Basic Information

Formula
ZnFe2SiH8
Alex-ID
agm007446497
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
87.34
ų
Cell a
3.9930
Å
Cell b
4.0096
Å
Cell c
6.0933
Å
α angle
95.25
°
β angle
85.80
°
γ angle
115.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFe2SiH8
Zn
1.00 · 8.3%
Fe
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2388
eV/atom
Formation energy
0.0907
eV/atom
Corrected total energy
-48.4561
eV
Raw total energy
-48.4561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1811
eV
DOS at Fermi level
3.6786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_520_spg164

Decomposition

Zn2FeH6 Fe3Si SiH20 FeSi

Computed at

2024-08-14 09:47:05.211738

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: agm007446497).

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 agm007446497
data_agm007446497
_cell_length_a     3.99301
_cell_length_b     4.00959
_cell_length_c     6.09335
_cell_angle_alpha  95.24649
_cell_angle_beta   85.79530
_cell_angle_gamma  115.88787
_cell_volume       87.33833
_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 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.65727 0.34435 0.10703 1.00000
  Fe2 Fe 0.34273 0.65565 0.89297 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.41551 0.58042 0.14472 1.00000
  H2 H 0.82536 0.60266 0.31826 1.00000
  H3 H 0.38426 0.15866 0.30322 1.00000
  H4 H 0.58449 0.41958 0.85528 1.00000
  H5 H 0.61574 0.84134 0.69678 1.00000
  H6 H 0.17464 0.39734 0.68174 1.00000
  H7 H 0.16634 0.82873 0.74782 1.00000
  H8 H 0.83366 0.17127 0.25218 1.00000
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