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Zr6Al2FeH2

Alexandria ALEX

Alex-ID: agm073034293 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Zr6Al2FeH2
Alex-ID
agm073034293
Elements
4
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
187.25
ų
Cell a
8.0224
Å
Cell b
8.0224
Å
Cell c
3.3845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Al2FeH2
Zr
6.00 · 54.5%
Al
2.00 · 18.2%
Fe
1.00 · 9.1%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-78.0204
eV
Raw total energy
-78.0204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.9465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_1280_spg2

Decomposition

Zr2AlH Zr3Fe ZrFe2

Computed at

2024-10-28 21:03:26

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: agm073034293).

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 agm073034293
data_agm073034293
_cell_length_a     8.02236
_cell_length_b     8.02236
_cell_length_c     3.38446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.72085
_cell_volume       187.25062
_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 0.00215 0.40796 0.00000 1.00000
  Zr2 Zr 0.40796 0.00215 0.00000 1.00000
  Zr3 Zr 0.75078 0.99478 0.50000 1.00000
  Zr4 Zr 0.99478 0.75078 0.50000 1.00000
  Zr5 Zr 0.59325 0.59325 0.00000 1.00000
  Zr6 Zr 0.24659 0.24659 0.50000 1.00000
  Al1 Al 0.33716 0.66955 0.50000 1.00000
  Al2 Al 0.66955 0.33716 0.50000 1.00000
  Fe1 Fe 0.99246 0.99246 0.00000 1.00000
  H1 H 0.00002 0.27198 0.50000 1.00000
  H2 H 0.27198 0.00002 0.50000 1.00000
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