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VZn(FeH3)2

Alexandria ALEX

Alex-ID: agm008009895 · Space group: Cmcm (#63)

Basic Information

Formula
VZn(FeH3)2
Alex-ID
agm008009895
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.64
ų
Cell a
7.5135
Å
Cell b
7.5135
Å
Cell c
4.4066
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn(FeH3)2
V
2.00 · 10.0%
Zn
2.00 · 10.0%
Fe
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1832
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-92.7272
eV
Raw total energy
-92.7272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
8.0960
Total magnetisation
7.5181
μB

Additional Information

Prototype ID

ABC2D6_1970_spg15

Decomposition

Zn2FeH6 ZnFe3H VH2 FeH

Computed at

2024-06-24 12:08:32.620044

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: agm008009895).

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 agm008009895
data_agm008009895
_cell_length_a     7.51353
_cell_length_b     7.51353
_cell_length_c     4.40659
_cell_angle_alpha  90.00048
_cell_angle_beta   90.00048
_cell_angle_gamma  140.08003
_cell_volume       159.63691
_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 0.91589 0.08411 0.25000 1.00000
  V2 V 0.08411 0.91589 0.75000 1.00000
  Zn1 Zn 0.36727 0.63273 0.25000 1.00000
  Zn2 Zn 0.63273 0.36727 0.75000 1.00000
  Fe1 Fe 0.65058 0.82070 0.75002 1.00000
  Fe2 Fe 0.17930 0.34942 0.74998 1.00000
  Fe3 Fe 0.34942 0.17930 0.24998 1.00000
  Fe4 Fe 0.82070 0.65058 0.25002 1.00000
  H1 H 0.96967 0.63519 0.99649 1.00000
  H2 H 0.36481 0.03033 0.50351 1.00000
  H3 H 0.03033 0.36481 0.00351 1.00000
  H4 H 0.63519 0.96967 0.49649 1.00000
  H5 H 0.80211 0.80209 1.00000 1.00000
  H6 H 0.19791 0.19789 0.50000 1.00000
  H7 H 0.19789 0.19791 0.00000 1.00000
  H8 H 0.80209 0.80211 0.50000 1.00000
  H9 H 0.96959 0.63510 0.50360 1.00000
  H10 H 0.36490 0.03041 0.99640 1.00000
  H11 H 0.03041 0.36490 0.49640 1.00000
  H12 H 0.63510 0.96959 0.00360 1.00000
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