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AlZn2FeH8

Alexandria ALEX

Alex-ID: agm007252588 · Space group: C2 (#5)

Basic Information

Formula
AlZn2FeH8
Alex-ID
agm007252588
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
96.10
ų
Cell a
4.9289
Å
Cell b
4.9289
Å
Cell c
4.4023
Å
α angle
84.04
°
β angle
84.04
°
γ angle
64.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlZn2FeH8
Al
1.00 · 8.3%
Zn
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-40.8676
eV
Raw total energy
-40.8676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1164_spg164

Decomposition

Al2FeH6 ZnH2 Zn2FeH6

Computed at

2024-02-09 01:22:54

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: agm007252588).

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 agm007252588
data_agm007252588
_cell_length_a     4.92888
_cell_length_b     4.92888
_cell_length_c     4.40230
_cell_angle_alpha  84.04119
_cell_angle_beta   84.04119
_cell_angle_gamma  64.88477
_cell_volume       96.10218
_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
  Al1 Al 0.18496 0.81504 0.50000 1.00000
  Zn1 Zn 0.77306 0.59007 0.06647 1.00000
  Zn2 Zn 0.40993 0.22694 0.93353 1.00000
  Fe1 Fe 0.96115 0.03885 0.00000 1.00000
  H1 H 0.30021 0.90959 0.84457 1.00000
  H2 H 0.81885 0.90738 0.76461 1.00000
  H3 H 0.85148 0.33240 0.76997 1.00000
  H4 H 0.66760 0.14852 0.23003 1.00000
  H5 H 0.09262 0.18115 0.23539 1.00000
  H6 H 0.09041 0.69979 0.15543 1.00000
  H7 H 0.56118 0.70690 0.39383 1.00000
  H8 H 0.29310 0.43882 0.60617 1.00000
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