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VH8Rh3

Alexandria ALEX

Alex-ID: agm006492018 · Space group: I4/mmm (#139)

Basic Information

Formula
VH8Rh3
Alex-ID
agm006492018
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
82.89
ų
Cell a
5.2852
Å
Cell b
5.2861
Å
Cell c
4.4025
Å
α angle
114.49
°
β angle
65.53
°
γ angle
130.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH8Rh3
V
1.00 · 8.3%
H
8.00 · 66.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0911
eV/atom
Corrected total energy
-58.1835
eV
Raw total energy
-58.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
6.6091
Total magnetisation
2.4964
μB

Additional Information

Prototype ID

AB3C8_587_spg71

Decomposition

V2HRh6 VH2 H8Rh3

Computed at

2024-03-01 01:34:11.945818

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: agm006492018).

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 agm006492018
data_agm006492018
_cell_length_a     5.28520
_cell_length_b     5.28614
_cell_length_c     4.40252
_cell_angle_alpha  114.48964
_cell_angle_beta   65.53482
_cell_angle_gamma  130.78908
_cell_volume       82.89279
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.63022 0.88852 0.37016 1.00000
  H2 H 0.37039 0.11225 0.11187 1.00000
  H3 H 0.88788 0.62955 0.11168 1.00000
  H4 H 0.36978 0.11148 0.62984 1.00000
  H5 H 0.62961 0.88775 0.88813 1.00000
  H6 H 0.11212 0.37045 0.88832 1.00000
  H7 H 0.88845 0.63030 0.63001 1.00000
  H8 H 0.11155 0.36970 0.36999 1.00000
  Rh1 Rh 0.74994 0.25001 0.74977 1.00000
  Rh2 Rh 0.25006 0.74999 0.25023 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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