Navigation

HEAS Data Platform · Materials Science Database

VGe(H3Rh)2

Alexandria ALEX

Alex-ID: agm007889161 · Space group: C2/c (#15)

Basic Information

Formula
VGe(H3Rh)2
Alex-ID
agm007889161
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.62
ų
Cell a
6.8879
Å
Cell b
6.8879
Å
Cell c
4.8623
Å
α angle
58.28
°
β angle
58.28
°
γ angle
76.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGe(H3Rh)2
V
2.00 · 10.0%
Ge
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.0472
eV/atom
Corrected total energy
-96.6978
eV
Raw total energy
-96.6978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.4211
Total magnetisation
4.1366
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Ge2Rh3 VH2 H2 H8Rh3

Computed at

2024-03-05 20:05:51.800130

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: agm007889161).

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 agm007889161
data_agm007889161
_cell_length_a     6.88792
_cell_length_b     6.88792
_cell_length_c     4.86232
_cell_angle_alpha  58.28236
_cell_angle_beta   58.28236
_cell_angle_gamma  76.55370
_cell_volume       166.61772
_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 0.12806 0.87194 0.25000 1.00000
  V2 V 0.87194 0.12806 0.75000 1.00000
  Ge1 Ge 0.57929 0.42071 0.25000 1.00000
  Ge2 Ge 0.42071 0.57929 0.75000 1.00000
  H1 H 0.88749 0.31409 0.90273 1.00000
  H2 H 0.68591 0.11251 0.59727 1.00000
  H3 H 0.11251 0.68591 0.09727 1.00000
  H4 H 0.31409 0.88749 0.40273 1.00000
  H5 H 0.14673 0.11307 0.78239 1.00000
  H6 H 0.88693 0.85327 0.71761 1.00000
  H7 H 0.85327 0.88693 0.21761 1.00000
  H8 H 0.11307 0.14673 0.28239 1.00000
  H9 H 0.16484 0.56481 0.43499 1.00000
  H10 H 0.43519 0.83516 0.06501 1.00000
  H11 H 0.83516 0.43519 0.56501 1.00000
  H12 H 0.56481 0.16484 0.93499 1.00000
  Rh1 Rh 0.36541 0.15201 0.32895 1.00000
  Rh2 Rh 0.84799 0.63459 0.17105 1.00000
  Rh3 Rh 0.63459 0.84799 0.67105 1.00000
  Rh4 Rh 0.15201 0.36541 0.82895 1.00000
Get direct link