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V5(FeH2)2

Alexandria ALEX

Alex-ID: agm003362811 · Space group: C2/m (#12)

Basic Information

Formula
V5(FeH2)2
Alex-ID
agm003362811
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.91
ų
Cell a
2.5199
Å
Cell b
5.2149
Å
Cell c
8.2298
Å
α angle
105.46
°
β angle
98.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5(FeH2)2
V
5.00 · 45.5%
Fe
2.00 · 18.2%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3827
eV/atom
Formation energy
0.1471
eV/atom
Corrected total energy
-73.8590
eV
Raw total energy
-73.8590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
8.2851
Total magnetisation
1.5830
μB

Additional Information

Prototype ID

A2B4C5_392_spg12

Decomposition

V5Fe3 VFe3 VH2

Computed at

2022-02-05 05:23:53.399886

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: agm003362811).

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 agm003362811
data_agm003362811
_cell_length_a     2.51987
_cell_length_b     5.21488
_cell_length_c     8.22983
_cell_angle_alpha  105.45725
_cell_angle_beta   98.80625
_cell_angle_gamma  90.00000
_cell_volume       102.91182
_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
  V1 V 0.18029 0.83004 0.36059 1.00000
  V2 V 0.81971 0.16996 0.63941 1.00000
  V3 V 0.18368 0.30497 0.36736 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.81632 0.69503 0.63264 1.00000
  Fe1 Fe 0.94256 0.56911 0.88512 1.00000
  Fe2 Fe 0.05744 0.43089 0.11488 1.00000
  H1 H 0.63861 0.53537 0.27722 1.00000
  H2 H 0.04841 0.79161 0.09681 1.00000
  H3 H 0.36139 0.46463 0.72278 1.00000
  H4 H 0.95159 0.20839 0.90319 1.00000
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