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Ho2ErPaRu4

Alexandria ALEX

Alex-ID: agm044461538 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ho2ErPaRu4
Alex-ID
agm044461538
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.98
ų
Cell a
8.1341
Å
Cell b
8.1341
Å
Cell c
8.1341
Å
α angle
34.86
°
β angle
34.86
°
γ angle
34.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ErPaRu4
Ho
2.00 · 25.0%
Er
1.00 · 12.5%
Pa
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.5206
eV/atom
Corrected total energy
-64.4867
eV
Raw total energy
-64.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.6187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_936_spg5

Decomposition

Ho5PaRu6 Er5PaRu6 Ho2PaRu3

Computed at

2024-10-30 13:58:29.038551

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: agm044461538).

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 agm044461538
data_agm044461538
_cell_length_a     8.13410
_cell_length_b     8.13410
_cell_length_c     8.13410
_cell_angle_alpha  34.86350
_cell_angle_beta   34.86350
_cell_angle_gamma  34.86350
_cell_volume       156.97893
_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 0.74646 0.74646 0.74646 1.00000
  Ho2 Ho 0.25354 0.25354 0.25354 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.38389 0.38389 0.38389 1.00000
  Ru2 Ru 0.87197 0.87197 0.87197 1.00000
  Ru3 Ru 0.12803 0.12803 0.12803 1.00000
  Ru4 Ru 0.61611 0.61611 0.61611 1.00000
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