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DyHo3Ru2

Alexandria ALEX

Alex-ID: agm003421998 · Space group: Ibam (#72)

Basic Information

Formula
DyHo3Ru2
Alex-ID
agm003421998
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
314.69
ų
Cell a
6.6959
Å
Cell b
6.9886
Å
Cell c
8.2851
Å
α angle
114.95
°
β angle
113.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo3Ru2
Dy
2.00 · 16.7%
Ho
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-76.7680
eV
Raw total energy
-76.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.5718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

Dy2Ru Ho2Ru

Computed at

2022-02-23 00:17:24.679003

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: agm003421998).

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 agm003421998
data_agm003421998
_cell_length_a     6.69593
_cell_length_b     6.98858
_cell_length_c     8.28506
_cell_angle_alpha  114.94562
_cell_angle_beta   113.83453
_cell_angle_gamma  90.00000
_cell_volume       314.68866
_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
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.25000 0.00000 1.00000
  Ho2 Ho 0.50000 0.75000 0.00000 1.00000
  Ho3 Ho 0.76432 0.01432 0.52864 1.00000
  Ho4 Ho 0.23568 0.48568 0.47136 1.00000
  Ho5 Ho 0.23568 0.98568 0.47136 1.00000
  Ho6 Ho 0.76432 0.51432 0.52864 1.00000
  Ru1 Ru 0.58726 0.36560 0.73120 1.00000
  Ru2 Ru 0.85606 0.13440 0.26880 1.00000
  Ru3 Ru 0.14394 0.86560 0.73120 1.00000
  Ru4 Ru 0.41274 0.63440 0.26880 1.00000
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