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Hf6VRh5

Alexandria ALEX

Alex-ID: agm006114732 · Space group: Immm (#71)

Basic Information

Formula
Hf6VRh5
Alex-ID
agm006114732
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.22
ų
Cell a
4.5881
Å
Cell b
6.5995
Å
Cell c
7.9650
Å
α angle
114.47
°
β angle
106.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6VRh5
Rh
5.00 · 41.7%
Hf
6.00 · 50.0%
V
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-0.7340
eV/atom
Corrected total energy
-114.4045
eV
Raw total energy
-114.4045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
9.1798
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Hf2Rh Hf2V3Rh HfRh

Computed at

2023-09-11 10:34:14.135406

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: agm006114732).

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 agm006114732
data_agm006114732
_cell_length_a     4.58806
_cell_length_b     6.59954
_cell_length_c     7.96504
_cell_angle_alpha  114.47405
_cell_angle_beta   106.73892
_cell_angle_gamma  90.00017
_cell_volume       208.22413
_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 0.33335 0.83335 0.66671 1.00000
  Rh2 Rh 0.66899 0.66899 0.33798 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.33101 0.33101 0.66202 1.00000
  Rh5 Rh 0.66665 0.16665 0.33329 1.00000
  Hf1 Hf 0.16529 0.41350 0.33057 1.00000
  Hf2 Hf 0.16528 0.91707 0.33057 1.00000
  Hf3 Hf 0.50000 0.24649 0.00000 1.00000
  Hf4 Hf 0.50000 0.75351 1.00000 1.00000
  Hf5 Hf 0.83472 0.08293 0.66943 1.00000
  Hf6 Hf 0.83471 0.58650 0.66943 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
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