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VIn(H4Ir)2

Alexandria ALEX

Alex-ID: agm007476267 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
VIn(H4Ir)2
Alex-ID
agm007476267
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.88
ų
Cell a
4.6290
Å
Cell b
4.1670
Å
Cell c
6.3062
Å
α angle
72.62
°
β angle
94.27
°
γ angle
84.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn(H4Ir)2
V
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-55.4661
eV
Raw total energy
-55.4661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
3.9097
Total magnetisation
2.8082
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

InH6Ir VH2 VIr3 H2

Computed at

2025-05-28 06:01:10

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: agm007476267).

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 agm007476267
data_agm007476267
_cell_length_a     4.62897
_cell_length_b     4.16701
_cell_length_c     6.30618
_cell_angle_alpha  72.61658
_cell_angle_beta   94.27167
_cell_angle_gamma  84.56552
_cell_volume       114.88418
_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 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.24729 0.70112 0.66949 1.00000
  H2 H 0.29204 0.43458 0.06142 1.00000
  H3 H 0.75271 0.29888 0.33051 1.00000
  H4 H 0.70796 0.56542 0.93858 1.00000
  H5 H 0.31679 0.69656 0.35706 1.00000
  H6 H 0.68321 0.30345 0.64294 1.00000
  H7 H 0.77163 0.79136 0.33749 1.00000
  H8 H 0.22837 0.20864 0.66251 1.00000
  Ir1 Ir 0.54608 0.65393 0.17499 1.00000
  Ir2 Ir 0.45392 0.34607 0.82501 1.00000
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