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Ho2PaRu3

Alexandria ALEX

Alex-ID: agm034201372 · Space group: Immm (#71)

Basic Information

Formula
Ho2PaRu3
Alex-ID
agm034201372
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.30
ų
Cell a
8.2698
Å
Cell b
8.2698
Å
Cell c
4.8856
Å
α angle
72.43
°
β angle
107.57
°
γ angle
61.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2PaRu3
Ho
4.00 · 33.3%
Pa
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0716
eV/atom
Formation energy
-0.4984
eV/atom
Corrected total energy
-98.9474
eV
Raw total energy
-98.9474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
5.2392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2131_spg8

Decomposition

Ho2PaRu3

Computed at

2025-04-15 09:07:58

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: agm034201372).

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 agm034201372
data_agm034201372
_cell_length_a     8.26979
_cell_length_b     8.26979
_cell_length_c     4.88558
_cell_angle_alpha  72.42933
_cell_angle_beta   107.57067
_cell_angle_gamma  61.57561
_cell_volume       237.29740
_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 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.84131 0.84131 0.00000 1.00000
  Ho4 Ho 0.15869 0.15869 0.00000 1.00000
  Pa1 Pa 0.66864 0.66864 0.50000 1.00000
  Pa2 Pa 0.33136 0.33136 0.50000 1.00000
  Ru1 Ru 0.27243 0.72757 0.27091 1.00000
  Ru2 Ru 0.72757 0.27243 0.72909 1.00000
  Ru3 Ru 0.57306 0.07949 0.24070 1.00000
  Ru4 Ru 0.92051 0.42694 0.24070 1.00000
  Ru5 Ru 0.07949 0.57306 0.75930 1.00000
  Ru6 Ru 0.42694 0.92051 0.75930 1.00000
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