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Ho3Al3Ru2

Alexandria ALEX

Alex-ID: agm009017044 · Space group: Cmcm (#63)

Basic Information

Formula
Ho3Al3Ru2
Alex-ID
agm009017044
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.16
ų
Cell a
5.6778
Å
Cell b
5.6778
Å
Cell c
15.6458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al3Ru2
Ho
6.00 · 37.5%
Al
6.00 · 37.5%
Ru
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.5247
eV/atom
Corrected total energy
-95.4429
eV
Raw total energy
-95.4429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
11.5116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

HoAlRu Ho2Al3Ru Ho5Ru2

Computed at

2024-04-06 15:34:55

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: agm009017044).

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 agm009017044
data_agm009017044
_cell_length_a     5.67779
_cell_length_b     5.67779
_cell_length_c     15.64577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.81011
_cell_volume       332.16118
_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 0.05862 0.94138 0.89306 1.00000
  Ho2 Ho 0.94138 0.05862 0.39306 1.00000
  Ho3 Ho 0.05862 0.94138 0.60694 1.00000
  Ho4 Ho 0.94138 0.05862 0.10694 1.00000
  Ho5 Ho 0.34047 0.65953 0.75000 1.00000
  Ho6 Ho 0.65953 0.34047 0.25000 1.00000
  Al1 Al 0.33820 0.66180 0.96945 1.00000
  Al2 Al 0.66180 0.33820 0.46945 1.00000
  Al3 Al 0.33820 0.66180 0.53055 1.00000
  Al4 Al 0.66180 0.33820 0.03055 1.00000
  Al5 Al 0.63032 0.36968 0.75000 1.00000
  Al6 Al 0.36968 0.63032 0.25000 1.00000
  Ru1 Ru 0.22438 0.77562 0.38272 1.00000
  Ru2 Ru 0.77562 0.22438 0.88272 1.00000
  Ru3 Ru 0.22438 0.77562 0.11728 1.00000
  Ru4 Ru 0.77562 0.22438 0.61728 1.00000
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