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Ho3Mg3Ru4

Alexandria ALEX

Alex-ID: agm008607943 · Space group: Amm2 (#38)

Basic Information

Formula
Ho3Mg3Ru4
Alex-ID
agm008607943
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
201.07
ų
Cell a
6.9930
Å
Cell b
6.9930
Å
Cell c
4.1123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Mg3Ru4
Ho
3.00 · 30.0%
Mg
3.00 · 30.0%
Ru
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-57.1887
eV
Raw total energy
-57.1887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2386
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Ho3MgRu2 Mg3Ru2 HoRu2

Computed at

2024-03-06 18:16:06.135727

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: agm008607943).

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 agm008607943
data_agm008607943
_cell_length_a     6.99300
_cell_length_b     6.99300
_cell_length_c     4.11235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.98600
_cell_volume       201.07263
_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 0.16386 0.16386 0.50000 1.00000
  Ho2 Ho 0.33234 0.67312 0.50000 1.00000
  Ho3 Ho 0.67312 0.33234 0.50000 1.00000
  Mg1 Mg 0.99717 0.50494 0.00000 1.00000
  Mg2 Mg 0.50494 0.99717 0.00000 1.00000
  Mg3 Mg 0.82900 0.82900 0.50000 1.00000
  Ru1 Ru 0.36619 0.36619 0.00000 1.00000
  Ru2 Ru 0.63420 0.63420 0.00000 1.00000
  Ru3 Ru 0.87094 0.12824 0.00000 1.00000
  Ru4 Ru 0.12824 0.87094 0.00000 1.00000
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