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Ho3Mg2Ru

Alexandria ALEX

Alex-ID: agm041745567 · Space group: P4/mmm (#123)

Basic Information

Formula
Ho3Mg2Ru
Alex-ID
agm041745567
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
148.89
ų
Cell a
3.4432
Å
Cell b
3.4432
Å
Cell c
12.5588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Mg2Ru
Ho
3.00 · 50.0%
Mg
2.00 · 33.3%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.2279
eV/atom
Corrected total energy
-27.5681
eV
Raw total energy
-27.5681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7969
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C3_419_spg123

Decomposition

Ho2Mg2Ru HoMg3 Ho5Ru2

Computed at

2025-04-15 06:42:27

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: agm041745567).

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 agm041745567
data_agm041745567
_cell_length_a     3.44323
_cell_length_b     3.44323
_cell_length_c     12.55876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.89434
_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 0.50000 0.50000 0.62979 1.00000
  Ho3 Ho 0.50000 0.50000 0.37021 1.00000
  Mg1 Mg 0.00000 0.00000 0.82221 1.00000
  Mg2 Mg 0.00000 0.00000 0.17779 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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