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VIn(H3Os)2

Alexandria ALEX

Alex-ID: agm008028362 · Space group: Cmcm (#63)

Basic Information

Formula
VIn(H3Os)2
Alex-ID
agm008028362
Elements
4
Sites
20
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.67
ų
Cell a
8.1779
Å
Cell b
8.1779
Å
Cell c
4.4262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VIn(H3Os)2
V
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2434
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-105.3600
eV
Raw total energy
-105.3600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
7.0872
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D6_1970_spg15

Decomposition

VH2 InH6Os Os In

Computed at

2024-03-21 08:58:03

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: agm008028362).

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 agm008028362
data_agm008028362
_cell_length_a     8.17786
_cell_length_b     8.17786
_cell_length_c     4.42625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.62166
_cell_volume       195.67484
_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 0.05215 0.94785 0.25000 1.00000
  V2 V 0.94785 0.05215 0.75000 1.00000
  In1 In 0.64538 0.35462 0.25000 1.00000
  In2 In 0.35462 0.64538 0.75000 1.00000
  H1 H 0.63112 0.99897 0.46064 1.00000
  H2 H 0.00103 0.36888 0.03936 1.00000
  H3 H 0.36888 0.00103 0.53936 1.00000
  H4 H 0.99897 0.63112 0.96064 1.00000
  H5 H 0.76156 0.76156 0.50000 1.00000
  H6 H 0.23844 0.23844 0.00000 1.00000
  H7 H 0.23844 0.23844 0.50000 1.00000
  H8 H 0.76156 0.76156 0.00000 1.00000
  H9 H 0.63112 0.99897 0.03936 1.00000
  H10 H 0.00103 0.36888 0.46064 1.00000
  H11 H 0.36888 0.00103 0.96064 1.00000
  H12 H 0.99897 0.63112 0.53936 1.00000
  Os1 Os 0.85141 0.65339 0.75000 1.00000
  Os2 Os 0.34661 0.14859 0.75000 1.00000
  Os3 Os 0.14859 0.34661 0.25000 1.00000
  Os4 Os 0.65339 0.85141 0.25000 1.00000
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