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VCu(H4Rh)2

Alexandria ALEX

Alex-ID: agm007168543 · Space group: C2/m (#12)

Basic Information

Formula
VCu(H4Rh)2
Alex-ID
agm007168543
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.91
ų
Cell a
4.4218
Å
Cell b
5.2302
Å
Cell c
5.0184
Å
α angle
89.81
°
β angle
63.87
°
γ angle
64.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu(H4Rh)2
V
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-54.3835
eV
Raw total energy
-54.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
2.3407
Total magnetisation
2.6871
μB

Additional Information

Prototype ID

ABC2D8_227_spg1

Decomposition

CuH4 VH2 Cu H8Rh3

Computed at

2025-05-27 09:17:43

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: agm007168543).

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 agm007168543
data_agm007168543
_cell_length_a     4.42183
_cell_length_b     5.23023
_cell_length_c     5.01841
_cell_angle_alpha  89.80989
_cell_angle_beta   63.86627
_cell_angle_gamma  64.88516
_cell_volume       91.90702
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.48781 0.81801 0.70543 1.00000
  H2 H 0.18522 0.33738 0.78032 1.00000
  H3 H 0.51219 0.18199 0.29457 1.00000
  H4 H 0.98669 0.81889 0.70673 1.00000
  H5 H 0.01331 0.18111 0.29327 1.00000
  H6 H 0.69842 0.33649 0.78069 1.00000
  H7 H 0.30158 0.66351 0.21931 1.00000
  H8 H 0.81478 0.66262 0.21968 1.00000
  Rh1 Rh 0.72510 0.64734 0.90217 1.00000
  Rh2 Rh 0.27490 0.35266 0.09783 1.00000
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