Navigation

HEAS Data Platform · Materials Science Database

V6Ge3H2

Alexandria ALEX

Alex-ID: agm003347331 · Space group: I4/mmm (#139)

Basic Information

Formula
V6Ge3H2
Alex-ID
agm003347331
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.53
ų
Cell a
3.5782
Å
Cell b
3.5782
Å
Cell c
10.8835
Å
α angle
99.46
°
β angle
99.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6Ge3H2
V
6.00 · 54.5%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.2330
eV/atom
Corrected total energy
-77.6059
eV
Raw total energy
-77.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
7.1983
Total magnetisation
-0.0027
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

V5Ge3H V3Ge VH2

Computed at

2022-02-02 16:57:45.055242

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: agm003347331).

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 agm003347331
data_agm003347331
_cell_length_a     3.57820
_cell_length_b     3.57820
_cell_length_c     10.88353
_cell_angle_alpha  99.46158
_cell_angle_beta   99.46158
_cell_angle_gamma  90.00000
_cell_volume       135.52978
_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 0.09054 0.59054 0.18107 1.00000
  V2 V 0.59054 0.09054 0.18107 1.00000
  V3 V 0.90946 0.40946 0.81893 1.00000
  V4 V 0.40946 0.90946 0.81893 1.00000
  V5 V 0.70056 0.70056 0.40111 1.00000
  V6 V 0.29944 0.29944 0.59889 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.81981 0.81981 0.63963 1.00000
  Ge3 Ge 0.18019 0.18019 0.36037 1.00000
  H1 H 0.43764 0.43764 0.87528 1.00000
  H2 H 0.56236 0.56236 0.12472 1.00000
Get direct link