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Ho4Ru2Pb

Alexandria ALEX

Alex-ID: agm003458264 · Space group: P1 (#1)

Basic Information

Formula
Ho4Ru2Pb
Alex-ID
agm003458264
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
341.20
ų
Cell a
7.8650
Å
Cell b
8.4044
Å
Cell c
8.8794
Å
α angle
115.30
°
β angle
112.16
°
γ angle
116.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Ru2Pb
Ho
8.00 · 57.1%
Ru
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-86.7570
eV
Raw total energy
-86.7570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
8.4949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1254_spg2

Decomposition

Ho5RuPb2 Ho2RuPb Ho4Ru3

Computed at

2022-02-19 08:50:41.212766

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: agm003458264).

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 agm003458264
data_agm003458264
_cell_length_a     7.86505
_cell_length_b     8.40443
_cell_length_c     8.87940
_cell_angle_alpha  115.30064
_cell_angle_beta   112.15735
_cell_angle_gamma  116.19575
_cell_volume       341.20304
_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 0.21750 0.33469 0.49375 1.00000
  Ho2 Ho 0.45017 0.56707 0.28352 1.00000
  Ho3 Ho 0.88565 0.48050 0.58336 1.00000
  Ho4 Ho 0.79620 0.19685 0.78596 1.00000
  Ho5 Ho 0.29129 0.88203 0.20719 1.00000
  Ho6 Ho 0.18784 0.06441 0.69672 1.00000
  Ho7 Ho 0.57554 0.95295 0.00257 1.00000
  Ho8 Ho 0.74432 0.66323 0.09951 1.00000
  Ru1 Ru 0.58675 0.35623 0.68102 1.00000
  Ru2 Ru 0.77487 0.01861 0.40555 1.00000
  Ru3 Ru 0.49059 0.24009 0.12528 1.00000
  Ru4 Ru 0.25627 0.50703 0.88941 1.00000
  Pb1 Pb 0.06375 0.57590 0.33777 1.00000
  Pb2 Pb 0.92925 0.91040 0.90838 1.00000
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