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V4H4Ir

Alexandria ALEX

Alex-ID: agm006499072 · Space group: I4/m (#87)

Basic Information

Formula
V4H4Ir
Alex-ID
agm006499072
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
75.79
ų
Cell a
3.7958
Å
Cell b
4.8470
Å
Cell c
4.8554
Å
α angle
81.13
°
β angle
67.07
°
γ angle
67.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4H4Ir
V
4.00 · 44.4%
H
4.00 · 44.4%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.2777
eV/atom
Corrected total energy
-60.7941
eV
Raw total energy
-60.7941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

V3Ir VH2 VIr

Computed at

2025-05-27 17:07:44

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: agm006499072).

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 agm006499072
data_agm006499072
_cell_length_a     3.79581
_cell_length_b     4.84696
_cell_length_c     4.85544
_cell_angle_alpha  81.13428
_cell_angle_beta   67.07072
_cell_angle_gamma  67.09950
_cell_volume       75.78796
_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 0.79398 0.81977 0.58960 1.00000
  V2 V 0.20602 0.18023 0.41040 1.00000
  V3 V 0.61483 0.58950 0.18014 1.00000
  V4 V 0.38517 0.41050 0.81986 1.00000
  H1 H 0.66199 0.22776 0.45044 1.00000
  H2 H 0.33801 0.77224 0.54956 1.00000
  H3 H 0.88854 0.44929 0.77333 1.00000
  H4 H 0.11146 0.55071 0.22667 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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