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Ho3Sc7Ru4

Alexandria ALEX

Alex-ID: agm005697138 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Sc7Ru4
Alex-ID
agm005697138
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.23
ų
Cell a
4.0317
Å
Cell b
8.6801
Å
Cell c
9.7116
Å
α angle
70.37
°
β angle
78.02
°
γ angle
76.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Sc7Ru4
Ho
3.00 · 21.4%
Sc
7.00 · 50.0%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.3124
eV/atom
Corrected total energy
-99.5332
eV
Raw total energy
-99.5332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
13.8617
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C7_35_spg12

Decomposition

Ho3Ru Sc2Ru Sc11Ru4

Computed at

2023-06-29 17:39:35.133855

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: agm005697138).

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 agm005697138
data_agm005697138
_cell_length_a     4.03165
_cell_length_b     8.68012
_cell_length_c     9.71159
_cell_angle_alpha  70.37363
_cell_angle_beta   78.02006
_cell_angle_gamma  76.57132
_cell_volume       308.23278
_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 0.30814 0.17911 0.20461 1.00000
  Ho2 Ho 0.69186 0.82089 0.79539 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.32078 0.84184 0.51661 1.00000
  Sc2 Sc 0.49074 0.24699 0.77153 1.00000
  Sc3 Sc 0.83212 0.41296 0.92280 1.00000
  Sc4 Sc 0.67922 0.15816 0.48339 1.00000
  Sc5 Sc 0.16788 0.58704 0.07720 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50926 0.75301 0.22847 1.00000
  Ru1 Ru 0.67350 0.42155 0.23145 1.00000
  Ru2 Ru 0.32650 0.57845 0.76855 1.00000
  Ru3 Ru 0.88785 0.90794 0.31636 1.00000
  Ru4 Ru 0.11215 0.09206 0.68364 1.00000
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