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Ho4InRu2

Alexandria ALEX

Alex-ID: agm003458249 · Space group: Cc (#9)

Basic Information

Formula
Ho4InRu2
Alex-ID
agm003458249
Elements
3
Sites
14
Space group
Cc (#9)
Crystal system
monoclinic
Volume
344.75
ų
Cell a
8.9271
Å
Cell b
8.9339
Å
Cell c
7.5403
Å
α angle
136.35
°
β angle
96.83
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4InRu2
Ho
8.00 · 57.1%
In
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.3700
eV/atom
Corrected total energy
-84.4512
eV
Raw total energy
-84.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
10.2402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1645_spg9

Decomposition

Ho2Ru Ho2InRu

Computed at

2022-03-01 06:37:49.154699

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: agm003458249).

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 agm003458249
data_agm003458249
_cell_length_a     8.92711
_cell_length_b     8.93392
_cell_length_c     7.54025
_cell_angle_alpha  136.35207
_cell_angle_beta   96.83227
_cell_angle_gamma  106.82513
_cell_volume       344.74777
_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 0.92946 0.87010 0.13559 1.00000
  Ho2 Ho 0.51509 0.95561 0.63428 1.00000
  Ho3 Ho 0.77888 0.27799 0.36253 1.00000
  Ho4 Ho 0.95076 0.35072 0.86639 1.00000
  Ho5 Ho 0.34706 0.93108 0.16805 1.00000
  Ho6 Ho 0.33341 0.33204 0.86136 1.00000
  Ho7 Ho 0.48677 0.57090 0.66840 1.00000
  Ho8 Ho 0.76611 0.66530 0.36540 1.00000
  In1 In 0.14099 0.72652 0.58826 1.00000
  In2 In 0.11103 0.19669 0.08694 1.00000
  Ru1 Ru 0.64249 0.37032 0.76477 1.00000
  Ru2 Ru 0.64480 0.87219 0.26533 1.00000
  Ru3 Ru 0.46640 0.22987 0.11686 1.00000
  Ru4 Ru 0.13676 0.40067 0.61581 1.00000
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