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Ho3Ga3RuPt2

Alexandria ALEX

Alex-ID: agm034973973 · Space group: Pm (#6)

Basic Information

Formula
Ho3Ga3RuPt2
Alex-ID
agm034973973
Elements
4
Sites
36
Space group
Pm (#6)
Crystal system
monoclinic
Volume
695.97
ų
Cell a
6.8415
Å
Cell b
4.3734
Å
Cell c
23.2607
Å
α angle
90.00
°
β angle
89.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Ga3RuPt2
Ho
12.00 · 33.3%
Ga
12.00 · 33.3%
Ru
4.00 · 11.1%
Pt
8.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9307
eV/atom
Corrected total energy
-210.6055
eV
Raw total energy
-210.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
20.1223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_12_spg6

Decomposition

Ho3Ga3RuPt2

Computed at

2024-12-21 12:48:06

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: agm034973973).

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 agm034973973
data_agm034973973
_cell_length_a     6.84154
_cell_length_b     4.37337
_cell_length_c     23.26073
_cell_angle_alpha  90.00000
_cell_angle_beta   89.95359
_cell_angle_gamma  90.00000
_cell_volume       695.97347
_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 0.52257 0.00000 0.93733 1.00000
  Ho2 Ho 0.52447 0.00000 0.60510 1.00000
  Ho3 Ho 0.52743 0.00000 0.27139 1.00000
  Ho4 Ho 0.02369 0.00000 0.89511 1.00000
  Ho5 Ho 0.02300 0.00000 0.56400 1.00000
  Ho6 Ho 0.02675 0.00000 0.22970 1.00000
  Ho7 Ho 0.47980 0.50000 0.73181 1.00000
  Ho8 Ho 0.48090 0.50000 0.39691 1.00000
  Ho9 Ho 0.48367 0.50000 0.06370 1.00000
  Ho10 Ho 0.98151 0.50000 0.76823 1.00000
  Ho11 Ho 0.97686 0.50000 0.43491 1.00000
  Ho12 Ho 0.97911 0.50000 0.10130 1.00000
  Ga1 Ga 0.65785 0.00000 0.80854 1.00000
  Ga2 Ga 0.66274 0.00000 0.47580 1.00000
  Ga3 Ga 0.66628 0.00000 0.14245 1.00000
  Ga4 Ga 0.15971 0.00000 0.69179 1.00000
  Ga5 Ga 0.15371 0.00000 0.35643 1.00000
  Ga6 Ga 0.15417 0.00000 0.02293 1.00000
  Ga7 Ga 0.33107 0.50000 0.85581 1.00000
  Ga8 Ga 0.34033 0.50000 0.52339 1.00000
  Ga9 Ga 0.34396 0.50000 0.19012 1.00000
  Ga10 Ga 0.83208 0.50000 0.97743 1.00000
  Ga11 Ga 0.83231 0.50000 0.64490 1.00000
  Ga12 Ga 0.83541 0.50000 0.31128 1.00000
  Ru1 Ru 0.77237 0.00000 0.70213 1.00000
  Ru2 Ru 0.76742 0.00000 0.36951 1.00000
  Ru3 Ru 0.76778 0.00000 0.03565 1.00000
  Ru4 Ru 0.27255 0.00000 0.79822 1.00000
  Pt1 Pt 0.27214 0.00000 0.46401 1.00000
  Pt2 Pt 0.27611 0.00000 0.13014 1.00000
  Pt3 Pt 0.22576 0.50000 0.96471 1.00000
  Pt4 Pt 0.22752 0.50000 0.63042 1.00000
  Pt5 Pt 0.22848 0.50000 0.29703 1.00000
  Pt6 Pt 0.72724 0.50000 0.86903 1.00000
  Pt7 Pt 0.72944 0.50000 0.53611 1.00000
  Pt8 Pt 0.73379 0.50000 0.20271 1.00000
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