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VCr4GeH6

Alexandria ALEX

Alex-ID: agm006971571 · Space group: P6/mmm (#191)

Basic Information

Formula
VCr4GeH6
Alex-ID
agm006971571
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
97.13
ų
Cell a
4.2096
Å
Cell b
4.2096
Å
Cell c
6.3293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCr4GeH6
V
1.00 · 8.3%
Cr
4.00 · 33.3%
Ge
1.00 · 8.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
0.0773
eV/atom
Corrected total energy
-70.7398
eV
Raw total energy
-70.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
6.9646
Total magnetisation
2.0237
μB

Additional Information

Prototype ID

ABC4D6_5_spg191

Decomposition

CrH VH2 Cr3Ge GeH8

Computed at

2024-10-15 10:30:31.334820

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: agm006971571).

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 agm006971571
data_agm006971571
_cell_length_a     4.20962
_cell_length_b     4.20962
_cell_length_c     6.32933
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       97.13487
_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 0.50000 1.00000
  Cr1 Cr 0.66667 0.33333 0.17883 1.00000
  Cr2 Cr 0.33333 0.66667 0.17883 1.00000
  Cr3 Cr 0.33333 0.66667 0.82117 1.00000
  Cr4 Cr 0.66667 0.33333 0.82117 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.36860 1.00000
  H2 H 0.50000 0.50000 0.63140 1.00000
  H3 H 0.50000 0.00000 0.36860 1.00000
  H4 H 0.00000 0.50000 0.36860 1.00000
  H5 H 0.50000 0.00000 0.63140 1.00000
  H6 H 0.00000 0.50000 0.63140 1.00000
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