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Dy3RhO6

Alexandria ALEX

Alex-ID: agm003571007 · Space group: R-3 (#148)

Basic Information

Formula
Dy3RhO6
Alex-ID
agm003571007
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
279.69
ų
Cell a
6.5522
Å
Cell b
6.5522
Å
Cell c
6.5522
Å
α angle
93.46
°
β angle
93.46
°
γ angle
93.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3RhO6
Dy
6.00 · 30.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-3.2764
eV/atom
Corrected total energy
-167.3527
eV
Raw total energy
-158.9252
eV

Electronic Structure

Indirect band gap
1.6944
eV
Direct band gap
1.6944
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

DyRhO3 Dy2O3

Computed at

2022-03-31 20:57:22.959327

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: agm003571007).

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 agm003571007
data_agm003571007
_cell_length_a     6.55222
_cell_length_b     6.55222
_cell_length_c     6.55222
_cell_angle_alpha  93.46247
_cell_angle_beta   93.46247
_cell_angle_gamma  93.46247
_cell_volume       279.69177
_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 0.43185 0.92030 0.74192 1.00000
  Dy2 Dy 0.92030 0.74192 0.43185 1.00000
  Dy3 Dy 0.25808 0.56815 0.07970 1.00000
  Dy4 Dy 0.74192 0.43185 0.92030 1.00000
  Dy5 Dy 0.07970 0.25808 0.56815 1.00000
  Dy6 Dy 0.56815 0.07970 0.25808 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30582 0.91850 0.06744 1.00000
  O2 O 0.08150 0.93256 0.69418 1.00000
  O3 O 0.58685 0.80517 0.45620 1.00000
  O4 O 0.93256 0.69418 0.08150 1.00000
  O5 O 0.45620 0.58685 0.80517 1.00000
  O6 O 0.19483 0.54380 0.41315 1.00000
  O7 O 0.80517 0.45620 0.58685 1.00000
  O8 O 0.54380 0.41315 0.19483 1.00000
  O9 O 0.06744 0.30582 0.91850 1.00000
  O10 O 0.41315 0.19483 0.54380 1.00000
  O11 O 0.91850 0.06744 0.30582 1.00000
  O12 O 0.69418 0.08150 0.93256 1.00000
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