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Ho6In3Ru

Alexandria ALEX

Alex-ID: agm003579765 · Space group: Pnnm (#58)

Basic Information

Formula
Ho6In3Ru
Alex-ID
agm003579765
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
536.34
ų
Cell a
5.1567
Å
Cell b
9.0069
Å
Cell c
11.5477
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6In3Ru
Ho
12.00 · 60.0%
In
6.00 · 30.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.3272
eV/atom
Corrected total energy
-96.6561
eV
Raw total energy
-96.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

Ho5In4Ru Ho4InRu Ho8In3Ru

Computed at

2022-04-01 07:15:31.738792

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: agm003579765).

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 agm003579765
data_agm003579765
_cell_length_a     5.15668
_cell_length_b     9.00692
_cell_length_c     11.54767
_cell_angle_alpha  89.99999
_cell_angle_beta   90.01066
_cell_angle_gamma  90.00000
_cell_volume       536.34166
_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
  Ho1 Ho 0.50038 0.15439 0.91834 1.00000
  Ho2 Ho 0.50020 0.19232 0.58713 1.00000
  Ho3 Ho 0.50037 0.48704 0.26419 1.00000
  Ho4 Ho 0.49963 0.51296 0.73581 1.00000
  Ho5 Ho 0.49980 0.80768 0.41287 1.00000
  Ho6 Ho 0.49962 0.84561 0.08166 1.00000
  Ho7 Ho 0.00038 0.34561 0.41834 1.00000
  Ho8 Ho 0.00020 0.30768 0.08713 1.00000
  Ho9 Ho 0.00037 0.01296 0.76419 1.00000
  Ho10 Ho 0.99963 0.98704 0.23581 1.00000
  Ho11 Ho 0.99980 0.69232 0.91287 1.00000
  Ho12 Ho 0.99962 0.65439 0.58166 1.00000
  In1 In 0.50030 0.84638 0.72264 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.49970 0.15362 0.27736 1.00000
  In4 In 0.00030 0.65362 0.22264 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
  In6 In 0.99970 0.34638 0.77736 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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