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Ho5MgRu4

Alexandria ALEX

Alex-ID: agm003639628 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho5MgRu4
Alex-ID
agm003639628
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.52
ų
Cell a
3.3955
Å
Cell b
3.3955
Å
Cell c
18.3457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5MgRu4
Ho
5.00 · 50.0%
Mg
1.00 · 10.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3533
eV/atom
Corrected total energy
-65.1232
eV
Raw total energy
-65.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

Ho4Ru3 Ho3MgRu2 HoRu2

Computed at

2022-04-06 21:52:29.681133

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: agm003639628).

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 agm003639628
data_agm003639628
_cell_length_a     3.39554
_cell_length_b     3.39554
_cell_length_c     18.34566
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.51990
_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 0.13411 1.00000
  Ho2 Ho 0.50000 0.50000 0.31684 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.68316 1.00000
  Ho5 Ho 0.50000 0.50000 0.86589 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.21855 1.00000
  Ru2 Ru 0.00000 0.00000 0.40715 1.00000
  Ru3 Ru 0.00000 0.00000 0.59285 1.00000
  Ru4 Ru 0.00000 0.00000 0.78145 1.00000
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