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Dy2Ho3HfRh6

Alexandria ALEX

Alex-ID: agm032188936 · Space group: Cmmm (#65)

Basic Information

Formula
Dy2Ho3HfRh6
Alex-ID
agm032188936
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.26
ų
Cell a
7.4612
Å
Cell b
7.4612
Å
Cell c
7.0051
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho3HfRh6
Dy
2.00 · 16.7%
Ho
3.00 · 25.0%
Hf
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.8878
eV/atom
Corrected total energy
-87.6585
eV
Raw total energy
-87.6585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Dy2HoRh3 DyHo2Rh3 HfRh

Computed at

2025-03-07 08:02:09

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: agm032188936).

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 agm032188936
data_agm032188936
_cell_length_a     7.46121
_cell_length_b     7.46121
_cell_length_c     7.00510
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07840
_cell_volume       234.26411
_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 0.33320 0.66680 0.00000 1.00000
  Dy2 Dy 0.66680 0.33320 0.00000 1.00000
  Ho1 Ho 0.66614 0.33386 0.50000 1.00000
  Ho2 Ho 0.33386 0.66614 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16016 0.83984 0.75581 1.00000
  Rh2 Rh 0.50000 0.50000 0.23347 1.00000
  Rh3 Rh 0.83984 0.16016 0.24419 1.00000
  Rh4 Rh 0.83984 0.16016 0.75581 1.00000
  Rh5 Rh 0.50000 0.50000 0.76653 1.00000
  Rh6 Rh 0.16016 0.83984 0.24419 1.00000
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