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AlV2FeH6

Alexandria ALEX

Alex-ID: agm007188987 · Space group: C2/m (#12)

Basic Information

Formula
AlV2FeH6
Alex-ID
agm007188987
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.05
ų
Cell a
4.0265
Å
Cell b
4.0266
Å
Cell c
4.8714
Å
α angle
69.68
°
β angle
69.68
°
γ angle
88.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV2FeH6
Al
1.00 · 10.0%
V
2.00 · 20.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-0.0700
eV/atom
Corrected total energy
-50.5837
eV
Raw total energy
-50.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
4.8343
Total magnetisation
0.9603
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

AlFeH3 VH2 AlVFe2 Al2Fe

Computed at

2025-05-27 00:39:16

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: agm007188987).

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 agm007188987
data_agm007188987
_cell_length_a     4.02652
_cell_length_b     4.02657
_cell_length_c     4.87144
_cell_angle_alpha  69.68348
_cell_angle_beta   69.68152
_cell_angle_gamma  88.57427
_cell_volume       69.04640
_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 0.50000 0.50000 0.00000 1.00000
  V1 V 0.72244 0.27755 0.49995 1.00000
  V2 V 0.27756 0.72245 0.50005 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12166 0.12167 0.24200 1.00000
  H2 H 0.08078 0.63243 0.25031 1.00000
  H3 H 0.87834 0.87833 0.75800 1.00000
  H4 H 0.63233 0.08081 0.25011 1.00000
  H5 H 0.91922 0.36757 0.74969 1.00000
  H6 H 0.36767 0.91919 0.74989 1.00000
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