Dy4FeNi(RhO6)2

Alexandria ALEX

Alex-ID: agm011342830 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Dy4FeNi(RhO6)2

Alex-ID

agm011342830

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

232.16

Å³

Cell a

5.3083

Cell b

5.7103

Cell c

7.6595

α angle

89.42

β angle

89.61

γ angle

89.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy4FeNi(RhO6)2

4.00 · 20.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0071

eV/atom

Formation energy

-2.6622

eV/atom

Corrected total energy

-160.1061

Raw total energy

-146.7817

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0203

DOS at Fermi level

12.0713

Total magnetisation

6.0041

μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

DyFeO3 Dy2Rh2O7 NiO Dy2O3 Ni

Computed at

2024-05-04 16:55:04.767164

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: agm011342830).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011342830
data_agm011342830
_cell_length_a     5.30831
_cell_length_b     5.71027
_cell_length_c     7.65948
_cell_angle_alpha  89.42339
_cell_angle_beta   89.61141
_cell_angle_gamma  89.82095
_cell_volume       232.15529
_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 0.97309 0.57503 0.24306 1.00000
  Dy2 Dy 0.52293 0.08070 0.24181 1.00000
  Dy3 Dy 0.02691 0.42497 0.75694 1.00000
  Dy4 Dy 0.47707 0.91930 0.75819 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  O1 O 0.12098 0.95614 0.25229 1.00000
  O2 O 0.37366 0.45628 0.25250 1.00000
  O3 O 0.87902 0.04386 0.74771 1.00000
  O4 O 0.62634 0.54372 0.74750 1.00000
  O5 O 0.81948 0.30728 0.05705 1.00000
  O6 O 0.69025 0.80644 0.43602 1.00000
  O7 O 0.18773 0.70042 0.56591 1.00000
  O8 O 0.31816 0.18995 0.94354 1.00000
  O9 O 0.18052 0.69272 0.94295 1.00000
  O10 O 0.30975 0.19356 0.56398 1.00000
  O11 O 0.81227 0.29958 0.43409 1.00000
  O12 O 0.68184 0.81005 0.05646 1.00000

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