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VIn(FeH4)2

Alexandria ALEX

Alex-ID: agm007408638 · Space group: C2/m (#12)

Basic Information

Formula
VIn(FeH4)2
Alex-ID
agm007408638
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.55
ų
Cell a
4.2460
Å
Cell b
4.4804
Å
Cell c
6.6085
Å
α angle
65.22
°
β angle
89.40
°
γ angle
61.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn(FeH4)2
V
1.00 · 8.3%
In
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.0218
eV/atom
Corrected total energy
-54.9928
eV
Raw total energy
-54.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1004
eV
DOS at Fermi level
4.2683
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABC2D8_1549_spg5

Decomposition

InH10 InH2 VH2 FeH

Computed at

2025-05-27 09:17:18

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: agm007408638).

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 agm007408638
data_agm007408638
_cell_length_a     4.24604
_cell_length_b     4.48043
_cell_length_c     6.60853
_cell_angle_alpha  65.22356
_cell_angle_beta   89.40349
_cell_angle_gamma  61.58804
_cell_volume       97.54735
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.29014 0.42368 0.39076 1.00000
  Fe2 Fe 0.70986 0.57632 0.60924 1.00000
  H1 H 0.14039 0.24254 0.62486 1.00000
  H2 H 0.08350 0.34394 0.24125 1.00000
  H3 H 0.85961 0.75746 0.37514 1.00000
  H4 H 0.58089 0.34547 0.24058 1.00000
  H5 H 0.41911 0.65453 0.75942 1.00000
  H6 H 0.38663 0.75751 0.37407 1.00000
  H7 H 0.61337 0.24249 0.62593 1.00000
  H8 H 0.91650 0.65606 0.75875 1.00000
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