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Dy3Ho2ErRh6

Alexandria ALEX

Alex-ID: agm044130602 · Space group: Immm (#71)

Basic Information

Formula
Dy3Ho2ErRh6
Alex-ID
agm044130602
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.93
ų
Cell a
8.3580
Å
Cell b
8.3580
Å
Cell c
8.3580
Å
α angle
146.43
°
β angle
131.68
°
γ angle
60.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho2ErRh6
Dy
3.00 · 25.0%
Ho
2.00 · 16.7%
Er
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.8967
eV/atom
Corrected total energy
-82.4007
eV
Raw total energy
-82.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
6.2896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

Dy2HoRh3 HoEr2Rh3

Computed at

2024-11-29 23:33:53.429433

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: agm044130602).

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 agm044130602
data_agm044130602
_cell_length_a     8.35795
_cell_length_b     8.35795
_cell_length_c     8.35795
_cell_angle_alpha  146.42864
_cell_angle_beta   131.67517
_cell_angle_gamma  60.12532
_cell_volume       238.92925
_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 0.66645 0.16645 0.50000 1.00000
  Dy2 Dy 0.33355 0.83355 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ho1 Ho 0.83329 0.83329 0.00000 1.00000
  Ho2 Ho 0.16671 0.16671 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.41675 0.66638 0.75037 1.00000
  Rh2 Rh 0.25067 0.00000 0.25067 1.00000
  Rh3 Rh 0.58325 0.33362 0.24963 1.00000
  Rh4 Rh 0.08399 0.33362 0.75037 1.00000
  Rh5 Rh 0.74933 0.00000 0.74933 1.00000
  Rh6 Rh 0.91601 0.66638 0.24963 1.00000
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