Ca3DyFe2(RhO6)2

Alexandria ALEX

Alex-ID: agm010799059 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ca3DyFe2(RhO6)2

Alex-ID

agm010799059

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

233.72

Å³

Cell a

5.3978

Cell b

5.6099

Cell c

7.7185

α angle

89.97

β angle

90.18

γ angle

89.87

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3DyFe2(RhO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0008

eV/atom

Formation energy

-2.3813

eV/atom

Corrected total energy

-149.3636

Raw total energy

-135.4701

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0045

DOS at Fermi level

9.5522

Total magnetisation

12.9465

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca(FeO2)2 Dy2Rh2O7 Ca2FeRhO6 CaRhO3 Dy2O3

Computed at

2024-05-09 01:08:23.129792

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: agm010799059).

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 agm010799059
data_agm010799059
_cell_length_a     5.39776
_cell_length_b     5.60992
_cell_length_c     7.71853
_cell_angle_alpha  89.97397
_cell_angle_beta   90.18030
_cell_angle_gamma  89.87442
_cell_volume       233.72299
_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
  Ca1 Ca 0.51547 0.44126 0.75069 1.00000
  Ca2 Ca 0.98693 0.94399 0.75033 1.00000
  Ca3 Ca 0.48546 0.55888 0.24828 1.00000
  Dy1 Dy 0.01672 0.06795 0.25132 1.00000
  Fe1 Fe 0.99940 0.50427 0.50225 1.00000
  Fe2 Fe 0.50127 0.99909 0.99799 1.00000
  Rh1 Rh 0.99781 0.50223 0.99959 1.00000
  Rh2 Rh 0.50230 0.99889 0.49995 1.00000
  O1 O 0.29637 0.29013 0.44323 1.00000
  O2 O 0.19040 0.80376 0.05480 1.00000
  O3 O 0.69673 0.69952 0.95165 1.00000
  O4 O 0.80638 0.19684 0.54189 1.00000
  O5 O 0.69558 0.70231 0.54984 1.00000
  O6 O 0.80616 0.20056 0.95660 1.00000
  O7 O 0.29138 0.29091 0.05668 1.00000
  O8 O 0.19536 0.80429 0.44516 1.00000
  O9 O 0.40838 0.02955 0.74839 1.00000
  O10 O 0.09518 0.52940 0.75126 1.00000
  O11 O 0.60878 0.97029 0.24985 1.00000
  O12 O 0.90396 0.46588 0.25025 1.00000

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