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VH2(IBr)2

Alexandria ALEX

Alex-ID: agm006708583 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VH2(IBr)2
Alex-ID
agm006708583
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.50
ų
Cell a
6.9773
Å
Cell b
6.9773
Å
Cell c
9.8845
Å
α angle
64.20
°
β angle
115.80
°
γ angle
151.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH2(IBr)2
V
1.00 · 14.3%
H
2.00 · 28.6%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.4227
eV/atom
Corrected total energy
-25.0027
eV
Raw total energy
-25.0027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
6.4312
Total magnetisation
1.5553
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

VH2I3 VH2Br3 I

Computed at

2025-04-21 17:07:28

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: agm006708583).

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 agm006708583
data_agm006708583
_cell_length_a     6.97731
_cell_length_b     6.97731
_cell_length_c     9.88447
_cell_angle_alpha  64.19781
_cell_angle_beta   115.80219
_cell_angle_gamma  151.13660
_cell_volume       207.50465
_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 0.97890 0.02110 0.51503 1.00000
  H2 H 0.02110 0.97890 0.48497 1.00000
  I1 I 0.81617 0.18383 0.72727 1.00000
  I2 I 0.18383 0.81617 0.27273 1.00000
  Br1 Br 0.41205 0.58795 0.09746 1.00000
  Br2 Br 0.58795 0.41205 0.90254 1.00000
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