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Al2VH6Rh

Alexandria ALEX

Alex-ID: agm007965640 · Space group: C2/c (#15)

Basic Information

Formula
Al2VH6Rh
Alex-ID
agm007965640
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.74
ų
Cell a
6.3147
Å
Cell b
6.3147
Å
Cell c
4.9931
Å
α angle
67.53
°
β angle
67.53
°
γ angle
78.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2VH6Rh
Al
4.00 · 20.0%
V
2.00 · 10.0%
H
12.00 · 60.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-90.1008
eV
Raw total energy
-90.1008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
2.0688
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_433_spg15

Decomposition

AlH9 AlH3 VH2 AlRh

Computed at

2024-02-08 22:48:42

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: agm007965640).

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 agm007965640
data_agm007965640
_cell_length_a     6.31472
_cell_length_b     6.31472
_cell_length_c     4.99314
_cell_angle_alpha  67.53218
_cell_angle_beta   67.53218
_cell_angle_gamma  78.70070
_cell_volume       169.73535
_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
  Al1 Al 0.93629 0.55791 0.24805 1.00000
  Al2 Al 0.44209 0.06371 0.25195 1.00000
  Al3 Al 0.06371 0.44209 0.75195 1.00000
  Al4 Al 0.55791 0.93629 0.74805 1.00000
  V1 V 0.07169 0.92831 0.75000 1.00000
  V2 V 0.92831 0.07169 0.25000 1.00000
  H1 H 0.67504 0.24709 0.45240 1.00000
  H2 H 0.75291 0.32496 0.04760 1.00000
  H3 H 0.32496 0.75291 0.54760 1.00000
  H4 H 0.24709 0.67504 0.95240 1.00000
  H5 H 0.87380 0.84699 0.61963 1.00000
  H6 H 0.15301 0.12620 0.88037 1.00000
  H7 H 0.12620 0.15301 0.38037 1.00000
  H8 H 0.84699 0.87380 0.11963 1.00000
  H9 H 0.56679 0.67014 0.09249 1.00000
  H10 H 0.32986 0.43321 0.40751 1.00000
  H11 H 0.43321 0.32986 0.90751 1.00000
  H12 H 0.67014 0.56679 0.59249 1.00000
  Rh1 Rh 0.71643 0.28357 0.75000 1.00000
  Rh2 Rh 0.28357 0.71643 0.25000 1.00000
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