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Hf6In2Ru

Alexandria ALEX

Alex-ID: agm003487986 · Space group: Immm (#71)

Basic Information

Formula
Hf6In2Ru
Alex-ID
agm003487986
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.96
ų
Cell a
4.7974
Å
Cell b
6.5125
Å
Cell c
8.0623
Å
α angle
113.82
°
β angle
107.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6In2Ru
Hf
6.00 · 66.7%
In
2.00 · 22.2%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4584
eV/atom
Formation energy
0.1680
eV/atom
Corrected total energy
-73.0235
eV
Raw total energy
-73.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
8.3280
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Hf3In Hf2In HfRu

Computed at

2022-03-10 16:44:29.088644

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: agm003487986).

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 agm003487986
data_agm003487986
_cell_length_a     4.79738
_cell_length_b     6.51245
_cell_length_c     8.06231
_cell_angle_alpha  113.82113
_cell_angle_beta   107.27064
_cell_angle_gamma  90.00000
_cell_volume       217.95827
_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
  Hf1 Hf 0.14729 0.39345 0.29541 1.00000
  Hf2 Hf 0.85271 0.09804 0.70459 1.00000
  Hf3 Hf 0.85271 0.60655 0.70459 1.00000
  Hf4 Hf 0.50000 0.23936 1.00000 1.00000
  Hf5 Hf 0.14729 0.90196 0.29541 1.00000
  Hf6 Hf 0.50000 0.76064 0.00000 1.00000
  In1 In 0.67640 0.67692 0.35385 1.00000
  In2 In 0.32360 0.32308 0.64615 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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