Navigation

HEAS Data Platform · Materials Science Database

Ho3Be2Ru7

Alexandria ALEX

Alex-ID: agm024297870 · Space group: R-3m (#166)

Basic Information

Formula
Ho3Be2Ru7
Alex-ID
agm024297870
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.40
ų
Cell a
5.2439
Å
Cell b
5.2439
Å
Cell c
8.6984
Å
α angle
72.33
°
β angle
107.67
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Be2Ru7
Ho
3.00 · 25.0%
Be
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.2949
eV/atom
Corrected total energy
-89.6578
eV
Raw total energy
-89.6578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ho4Ru3 Be3Ru2 HoRu2

Computed at

2025-05-15 15:45:58

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: agm024297870).

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 agm024297870
data_agm024297870
_cell_length_a     5.24392
_cell_length_b     5.24392
_cell_length_c     8.69841
_cell_angle_alpha  72.33085
_cell_angle_beta   107.66915
_cell_angle_gamma  119.78448
_cell_volume       194.39997
_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 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.85935 0.14065 0.07825 1.00000
  Ho3 Ho 0.14065 0.85935 0.92175 1.00000
  Be1 Be 0.66407 0.33593 0.49400 1.00000
  Be2 Be 0.33593 0.66407 0.50600 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.42113 0.07366 0.26975 1.00000
  Ru3 Ru 0.92634 0.57887 0.26975 1.00000
  Ru4 Ru 0.42009 0.57991 0.26911 1.00000
  Ru5 Ru 0.57887 0.92634 0.73025 1.00000
  Ru6 Ru 0.57991 0.42009 0.73089 1.00000
  Ru7 Ru 0.07366 0.42113 0.73025 1.00000
Get direct link