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V2H7Rh2

Alexandria ALEX

Alex-ID: agm006348533 · Space group: C2/m (#12)

Basic Information

Formula
V2H7Rh2
Alex-ID
agm006348533
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.00
ų
Cell a
4.7511
Å
Cell b
4.7511
Å
Cell c
4.4316
Å
α angle
77.15
°
β angle
77.15
°
γ angle
113.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2H7Rh2
V
2.00 · 18.2%
H
7.00 · 63.6%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
-0.0204
eV/atom
Corrected total energy
-55.8421
eV
Raw total energy
-55.8421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.9032
Total magnetisation
1.3092
μB

Additional Information

Prototype ID

A2B2C7_587_spg12

Decomposition

V2HRh6 VH2 H8Rh3

Computed at

2024-02-24 21:30:08

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: agm006348533).

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 agm006348533
data_agm006348533
_cell_length_a     4.75108
_cell_length_b     4.75108
_cell_length_c     4.43157
_cell_angle_alpha  77.14899
_cell_angle_beta   77.14899
_cell_angle_gamma  113.32419
_cell_volume       83.99910
_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 0.68466 0.31534 0.00000 1.00000
  V2 V 0.31534 0.68466 0.00000 1.00000
  H1 H 0.09390 0.52627 0.72789 1.00000
  H2 H 0.47373 0.90610 0.27211 1.00000
  H3 H 0.90610 0.47373 0.27211 1.00000
  H4 H 0.52627 0.09390 0.72789 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.44793 0.44793 0.26173 1.00000
  H7 H 0.55207 0.55207 0.73827 1.00000
  Rh1 Rh 0.78718 0.78718 0.30237 1.00000
  Rh2 Rh 0.21282 0.21282 0.69763 1.00000
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