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ZrAlFeH6

Alexandria ALEX

Alex-ID: agm091348264 · Space group: P1 (#1)

Basic Information

Formula
ZrAlFeH6
Alex-ID
agm091348264
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.43
ų
Cell a
4.7037
Å
Cell b
4.6538
Å
Cell c
8.2199
Å
α angle
98.16
°
β angle
69.37
°
γ angle
124.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAlFeH6
Zr
2.00 · 11.1%
Al
2.00 · 11.1%
Fe
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.2490
eV/atom
Corrected total energy
-84.8718
eV
Raw total energy
-84.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0557
eV
DOS at Fermi level
5.4638
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCD6_990_spg1

Decomposition

AlH3 ZrFeH6 Al13Fe4 ZrH2

Computed at

2025-05-28 02:29:48

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: agm091348264).

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 agm091348264
data_agm091348264
_cell_length_a     4.70374
_cell_length_b     4.65384
_cell_length_c     8.21988
_cell_angle_alpha  98.15648
_cell_angle_beta   69.36712
_cell_angle_gamma  124.47495
_cell_volume       138.43332
_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
  Zr1 Zr 0.21734 0.43065 0.63471 1.00000
  Zr2 Zr 0.74946 0.12593 0.37527 1.00000
  Al1 Al 0.20107 0.81178 0.13073 1.00000
  Al2 Al 0.68009 0.66095 0.86094 1.00000
  Fe1 Fe 0.07041 0.20601 0.03456 1.00000
  Fe2 Fe 0.00809 0.77707 0.47172 1.00000
  H1 H 0.99417 0.58670 0.84115 1.00000
  H2 H 0.79265 0.82492 0.12803 1.00000
  H3 H 0.25521 0.61773 0.38993 1.00000
  H4 H 0.73851 0.92986 0.60199 1.00000
  H5 H 0.36762 0.13075 0.92901 1.00000
  H6 H 0.75471 0.28159 0.12580 1.00000
  H7 H 0.72976 0.60984 0.36949 1.00000
  H8 H 0.24937 0.95912 0.60350 1.00000
  H9 H 0.93709 0.11934 0.86300 1.00000
  H10 H 0.27735 0.36331 0.16598 1.00000
  H11 H 0.25636 0.13982 0.36543 1.00000
  H12 H 0.72075 0.42460 0.60878 1.00000
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