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V(H3Ir4)2

Alexandria ALEX

Alex-ID: agm007348666 · Space group: R-3 (#148)

Basic Information

Formula
V(H3Ir4)2
Alex-ID
agm007348666
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.80
ų
Cell a
5.4353
Å
Cell b
5.4353
Å
Cell c
5.4353
Å
α angle
98.42
°
β angle
98.42
°
γ angle
98.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(H3Ir4)2
V
1.00 · 6.7%
H
6.00 · 40.0%
Ir
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3819
eV/atom
Formation energy
0.2492
eV/atom
Corrected total energy
-95.7066
eV
Raw total energy
-95.7066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4460
Total magnetisation
1.5953
μB

Additional Information

Prototype ID

AB6C8_110_spg166

Decomposition

VIr3 Ir H2

Computed at

2024-07-09 20:17:14.942646

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: agm007348666).

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 agm007348666
data_agm007348666
_cell_length_a     5.43532
_cell_length_b     5.43532
_cell_length_c     5.43532
_cell_angle_alpha  98.42138
_cell_angle_beta   98.42138
_cell_angle_gamma  98.42138
_cell_volume       154.79969
_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 0.00000 1.00000
  H1 H 0.06636 0.10971 0.39183 1.00000
  H2 H 0.10971 0.39183 0.06636 1.00000
  H3 H 0.39183 0.06636 0.10971 1.00000
  H4 H 0.93364 0.89029 0.60817 1.00000
  H5 H 0.89029 0.60817 0.93364 1.00000
  H6 H 0.60817 0.93364 0.89029 1.00000
  Ir1 Ir 0.52522 0.74227 0.12371 1.00000
  Ir2 Ir 0.74227 0.12371 0.52522 1.00000
  Ir3 Ir 0.12371 0.52522 0.74227 1.00000
  Ir4 Ir 0.47478 0.25773 0.87629 1.00000
  Ir5 Ir 0.25773 0.87629 0.47478 1.00000
  Ir6 Ir 0.87629 0.47478 0.25773 1.00000
  Ir7 Ir 0.66667 0.66667 0.66667 1.00000
  Ir8 Ir 0.33333 0.33333 0.33333 1.00000
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