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VGa2H7

Alexandria ALEX

Alex-ID: agm006201070 · Space group: P1 (#1)

Basic Information

Formula
VGa2H7
Alex-ID
agm006201070
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.57
ų
Cell a
4.4307
Å
Cell b
4.8770
Å
Cell c
6.3703
Å
α angle
111.56
°
β angle
69.32
°
γ angle
122.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
V
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
0.0515
eV/atom
Corrected total energy
-37.3403
eV
Raw total energy
-37.3403
eV

Electronic Structure

Indirect band gap
0.1768
eV
Direct band gap
0.4189
eV
DOS at Fermi level
0.3111
Total magnetisation
2.0070
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

GaH6 V8Ga41 VH2

Computed at

2024-02-01 14:17:29

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: agm006201070).

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 agm006201070
data_agm006201070
_cell_length_a     4.43072
_cell_length_b     4.87703
_cell_length_c     6.37032
_cell_angle_alpha  111.56326
_cell_angle_beta   69.31855
_cell_angle_gamma  122.73448
_cell_volume       105.57008
_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
  H1 H 0.01293 0.67111 0.21384 1.00000
  H2 H 0.76994 0.99812 0.76229 1.00000
  H3 H 0.46361 0.50098 0.99107 1.00000
  H4 H 0.96889 0.03867 0.10746 1.00000
  H5 H 0.47851 0.88792 0.47146 1.00000
  H6 H 0.57057 0.24006 0.17587 1.00000
  H7 H 0.13488 0.55856 0.76729 1.00000
  Ga1 Ga 0.34819 0.98034 0.78777 1.00000
  Ga2 Ga 0.48678 0.85899 0.20751 1.00000
  V1 V 0.99810 0.32263 0.98360 1.00000
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