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Ho3Ga3RuRh2

Alexandria ALEX

Alex-ID: agm033396919 · Space group: Pm (#6)

Basic Information

Formula
Ho3Ga3RuRh2
Alex-ID
agm033396919
Elements
4
Sites
36
Space group
Pm (#6)
Crystal system
monoclinic
Volume
686.44
ų
Cell a
4.4902
Å
Cell b
7.0849
Å
Cell c
21.5773
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga3RuRh2
Ho
12.00 · 33.3%
Ga
12.00 · 33.3%
Ru
4.00 · 11.1%
Rh
8.00 · 22.2%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.7905
eV/atom
Corrected total energy
-215.6674
eV
Raw total energy
-215.6674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
27.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_12_spg6

Decomposition

Ho2Ga2RuRh HoGaRh

Computed at

2024-11-07 11:36:53.731156

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: agm033396919).

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 agm033396919
data_agm033396919
_cell_length_a     4.49021
_cell_length_b     7.08495
_cell_length_c     21.57734
_cell_angle_alpha  89.90187
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       686.43620
_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 0.00000 0.48154 0.93435 1.00000
  Ho2 Ho 0.00000 0.48477 0.60253 1.00000
  Ho3 Ho 0.00000 0.48082 0.26872 1.00000
  Ho4 Ho 0.00000 0.98359 0.89809 1.00000
  Ho5 Ho 0.00000 0.98782 0.56609 1.00000
  Ho6 Ho 0.00000 0.98533 0.23223 1.00000
  Ho7 Ho 0.50000 0.52121 0.73282 1.00000
  Ho8 Ho 0.50000 0.51660 0.39859 1.00000
  Ho9 Ho 0.50000 0.51272 0.06510 1.00000
  Ho10 Ho 0.50000 0.01912 0.76752 1.00000
  Ho11 Ho 0.50000 0.01626 0.43439 1.00000
  Ho12 Ho 0.50000 0.01303 0.10067 1.00000
  Ga1 Ga 0.00000 0.30332 0.79715 1.00000
  Ga2 Ga 0.00000 0.30133 0.46393 1.00000
  Ga3 Ga 0.00000 0.29854 0.13046 1.00000
  Ga4 Ga 0.00000 0.80444 0.70260 1.00000
  Ga5 Ga 0.00000 0.80015 0.36786 1.00000
  Ga6 Ga 0.00000 0.79814 0.03444 1.00000
  Ga7 Ga 0.50000 0.70179 0.86698 1.00000
  Ga8 Ga 0.50000 0.70012 0.53499 1.00000
  Ga9 Ga 0.50000 0.69753 0.20171 1.00000
  Ga10 Ga 0.50000 0.19894 0.96623 1.00000
  Ga11 Ga 0.50000 0.20549 0.63356 1.00000
  Ga12 Ga 0.50000 0.20198 0.30006 1.00000
  Ru1 Ru 0.00000 0.16269 0.68747 1.00000
  Ru2 Ru 0.00000 0.15949 0.35470 1.00000
  Ru3 Ru 0.00000 0.15751 0.02142 1.00000
  Ru4 Ru 0.00000 0.66127 0.81232 1.00000
  Rh1 Rh 0.00000 0.66128 0.47883 1.00000
  Rh2 Rh 0.00000 0.65884 0.14525 1.00000
  Rh3 Rh 0.50000 0.83513 0.97869 1.00000
  Rh4 Rh 0.50000 0.84031 0.64459 1.00000
  Rh5 Rh 0.50000 0.83838 0.31144 1.00000
  Rh6 Rh 0.50000 0.33696 0.85484 1.00000
  Rh7 Rh 0.50000 0.33819 0.52143 1.00000
  Rh8 Rh 0.50000 0.33538 0.18794 1.00000
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