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VFe2H

Alexandria ALEX

Alex-ID: agm005806541 · Space group: Cccm (#66)

Basic Information

Formula
VFe2H
Alex-ID
agm005806541
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
76.60
ų
Cell a
4.2820
Å
Cell b
4.2668
Å
Cell c
4.7079
Å
α angle
89.99
°
β angle
117.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFe2H
V
2.00 · 25.0%
Fe
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-59.1820
eV
Raw total energy
-59.1820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
4.3504
Total magnetisation
6.1827
μB

Additional Information

Prototype ID

ABC2_1157_spg66

Decomposition

V3Fe13 VFe3 VH2

Computed at

2023-07-10 19:16:13.219218

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: agm005806541).

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 agm005806541
data_agm005806541
_cell_length_a     4.28198
_cell_length_b     4.26682
_cell_length_c     4.70789
_cell_angle_alpha  89.99236
_cell_angle_beta   117.05318
_cell_angle_gamma  89.99793
_cell_volume       76.60376
_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 0.86299 0.12131 0.95358 1.00000
  V2 V 0.36299 0.62130 0.95357 1.00000
  Fe1 Fe 0.18394 0.12132 0.63470 1.00000
  Fe2 Fe 0.00293 0.62110 0.27254 1.00000
  Fe3 Fe 0.72314 0.62134 0.63468 1.00000
  Fe4 Fe 0.54208 0.12111 0.27256 1.00000
  H1 H 0.36269 0.87126 0.45355 1.00000
  H2 H 0.36333 0.37126 0.45360 1.00000
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