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V(FeH2)3

Alexandria ALEX

Alex-ID: agm006484802 · Space group: P1 (#1)

Basic Information

Formula
V(FeH2)3
Alex-ID
agm006484802
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
59.27
ų
Cell a
4.7388
Å
Cell b
3.8583
Å
Cell c
4.7110
Å
α angle
65.95
°
β angle
50.30
°
γ angle
66.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(FeH2)3
V
1.00 · 10.0%
Fe
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-54.2493
eV
Raw total energy
-54.2493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.5624
Total magnetisation
2.6980
μB

Additional Information

Prototype ID

AB3C6_25_spg2

Decomposition

FeH VH2 H2

Computed at

2025-05-27 20:50:15

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: agm006484802).

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 agm006484802
data_agm006484802
_cell_length_a     4.73879
_cell_length_b     3.85828
_cell_length_c     4.71100
_cell_angle_alpha  65.94697
_cell_angle_beta   50.30486
_cell_angle_gamma  66.25909
_cell_volume       59.26753
_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 0.10620 0.12374 0.12954 1.00000
  Fe1 Fe 0.63605 0.61602 0.61160 1.00000
  Fe2 Fe 0.37053 0.35716 0.38723 1.00000
  Fe3 Fe 0.89905 0.85284 0.86894 1.00000
  H1 H 0.96475 0.40813 0.78174 1.00000
  H2 H 0.62095 0.16402 0.56922 1.00000
  H3 H 0.51387 0.72808 0.00298 1.00000
  H4 H 0.03132 0.63507 0.17963 1.00000
  H5 H 0.33106 0.87618 0.47419 1.00000
  H6 H 0.52623 0.23875 0.99494 1.00000
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