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Dy5(RhO6)2

Alexandria ALEX

Alex-ID: agm005682565 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(RhO6)2
Alex-ID
agm005682565
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.80
ų
Cell a
5.9311
Å
Cell b
6.8512
Å
Cell c
7.2828
Å
α angle
105.49
°
β angle
90.00
°
γ angle
115.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(RhO6)2
Dy
5.00 · 26.3%
Rh
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-3.0589
eV/atom
Corrected total energy
-155.3385
eV
Raw total energy
-146.9110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
6.6671
Total magnetisation
3.0675
μB

Additional Information

Prototype ID

A2B5C12_320_spg12

Decomposition

Dy2Rh2O7 Dy2O3 DyO2

Computed at

2023-06-26 02:16:29.364884

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: agm005682565).

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 agm005682565
data_agm005682565
_cell_length_a     5.93115
_cell_length_b     6.85121
_cell_length_c     7.28283
_cell_angle_alpha  105.49138
_cell_angle_beta   90.00000
_cell_angle_gamma  115.64882
_cell_volume       254.80221
_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 0.30212 0.60423 0.63982 1.00000
  Dy2 Dy 0.30910 0.61821 0.17065 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.69090 0.38179 0.82935 1.00000
  Dy5 Dy 0.69788 0.39577 0.36018 1.00000
  Rh1 Rh 0.75337 1.00000 0.00000 1.00000
  Rh2 Rh 0.24663 0.00000 0.00000 1.00000
  O1 O 0.00010 0.00019 0.18286 1.00000
  O2 O 0.09839 0.66717 0.91536 1.00000
  O3 O 0.56878 0.66717 0.91536 1.00000
  O4 O 0.09684 0.69506 0.42622 1.00000
  O5 O 0.59822 0.69506 0.42622 1.00000
  O6 O 0.49978 0.99957 0.81004 1.00000
  O7 O 0.50022 0.00043 0.18996 1.00000
  O8 O 0.90316 0.30494 0.57378 1.00000
  O9 O 0.40178 0.30494 0.57378 1.00000
  O10 O 0.90161 0.33283 0.08464 1.00000
  O11 O 0.43122 0.33283 0.08464 1.00000
  O12 O 0.99990 0.99981 0.81714 1.00000
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