Navigation

HEAS Data Platform · Materials Science Database

VHIr

Alexandria ALEX

Alex-ID: agm005686242 · Space group: Pnma (#62)

Basic Information

Formula
VHIr
Alex-ID
agm005686242
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
119.59
ų
Cell a
2.8012
Å
Cell b
4.8652
Å
Cell c
8.7749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHIr
V
4.00 · 33.3%
H
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-88.2507
eV
Raw total energy
-88.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_179_spg62

Decomposition

VH2 VIr3 VIr

Computed at

2023-06-17 16:19:56.262067

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: agm005686242).

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 agm005686242
data_agm005686242
_cell_length_a     2.80116
_cell_length_b     4.86518
_cell_length_c     8.77489
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.58566
_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 0.25000 0.91634 0.75421 1.00000
  V2 V 0.75000 0.08366 0.24579 1.00000
  V3 V 0.75000 0.41634 0.74579 1.00000
  V4 V 0.25000 0.58366 0.25421 1.00000
  H1 H 0.25000 0.91995 0.32443 1.00000
  H2 H 0.75000 0.08005 0.67557 1.00000
  H3 H 0.75000 0.41995 0.17557 1.00000
  H4 H 0.25000 0.58005 0.82443 1.00000
  Ir1 Ir 0.25000 0.25479 0.49654 1.00000
  Ir2 Ir 0.75000 0.74521 0.50346 1.00000
  Ir3 Ir 0.75000 0.75479 0.00346 1.00000
  Ir4 Ir 0.25000 0.24521 0.99654 1.00000
Get direct link