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VHgRh2

Alexandria ALEX

Alex-ID: agm002902018 · Space group: I-42d (#122)

Basic Information

Formula
VHgRh2
Alex-ID
agm002902018
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
136.66
ų
Cell a
6.9896
Å
Cell b
6.9896
Å
Cell c
5.6791
Å
α angle
52.02
°
β angle
52.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHgRh2
Rh
4.00 · 50.0%
Hg
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4591
eV/atom
Formation energy
0.1698
eV/atom
Corrected total energy
-47.0068
eV
Raw total energy
-47.0068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6054
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

VRh3 Hg VRh

Computed at

2020-06-30 08:54:48

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: agm002902018).

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 agm002902018
data_agm002902018
_cell_length_a     6.98961
_cell_length_b     6.98961
_cell_length_c     5.67908
_cell_angle_alpha  52.02033
_cell_angle_beta   52.02033
_cell_angle_gamma  90.00000
_cell_volume       136.65925
_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
  Rh1 Rh 0.57167 0.12500 0.25000 1.00000
  Rh2 Rh 0.17833 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.42833 0.75000 1.00000
  Rh4 Rh 0.87500 0.82167 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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