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VSb(H3Ir)2

Alexandria ALEX

Alex-ID: agm007862016 · Space group: C2/c (#15)

Basic Information

Formula
VSb(H3Ir)2
Alex-ID
agm007862016
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.78
ų
Cell a
6.1171
Å
Cell b
6.1171
Å
Cell c
6.6900
Å
α angle
87.99
°
β angle
87.99
°
γ angle
113.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VSb(H3Ir)2
V
2.00 · 10.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.0437
eV/atom
Corrected total energy
-101.6760
eV
Raw total energy
-101.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
7.2916
Total magnetisation
4.0363
μB

Additional Information

Prototype ID

ABC2D6_609_spg15

Decomposition

VH2 VIr3 Sb2Ir H2

Computed at

2024-03-16 01:12:04.132307

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: agm007862016).

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 agm007862016
data_agm007862016
_cell_length_a     6.11711
_cell_length_b     6.11711
_cell_length_c     6.69000
_cell_angle_alpha  87.98765
_cell_angle_beta   87.98765
_cell_angle_gamma  113.10654
_cell_volume       229.78288
_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 0.49644 0.50356 0.75000 1.00000
  V2 V 0.50356 0.49644 0.25000 1.00000
  Sb1 Sb 0.95964 0.04036 0.75000 1.00000
  Sb2 Sb 0.04036 0.95964 0.25000 1.00000
  H1 H 0.35117 0.83572 0.59288 1.00000
  H2 H 0.16428 0.64883 0.90712 1.00000
  H3 H 0.64883 0.16428 0.40712 1.00000
  H4 H 0.83572 0.35117 0.09288 1.00000
  H5 H 0.36880 0.29972 0.99885 1.00000
  H6 H 0.70028 0.63120 0.50115 1.00000
  H7 H 0.63120 0.70028 0.00115 1.00000
  H8 H 0.29972 0.36880 0.49885 1.00000
  H9 H 0.51451 0.21078 0.73913 1.00000
  H10 H 0.78922 0.48549 0.76087 1.00000
  H11 H 0.48549 0.78922 0.26087 1.00000
  H12 H 0.21078 0.51451 0.23913 1.00000
  Ir1 Ir 0.12242 0.35868 0.03131 1.00000
  Ir2 Ir 0.64132 0.87758 0.46869 1.00000
  Ir3 Ir 0.87758 0.64132 0.96869 1.00000
  Ir4 Ir 0.35868 0.12242 0.53131 1.00000
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