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Ca2Dy2Fe(RuO4)3

Alexandria ALEX

Alex-ID: agm010777182 · Space group: P1 (#1)

Basic Information

Formula
Ca2Dy2Fe(RuO4)3
Alex-ID
agm010777182
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.60
ų
Cell a
5.3498
Å
Cell b
5.6836
Å
Cell c
7.7155
Å
α angle
89.98
°
β angle
90.12
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Dy2Fe(RuO4)3
Ca
2.00 · 10.0%
Dy
2.00 · 10.0%
Fe
1.00 · 5.0%
Ru
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-2.4963
eV/atom
Corrected total energy
-158.9262
eV
Raw total energy
-147.7657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
8.5077
Total magnetisation
10.0621
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Dy5(RuO6)2 Ca(FeO2)2 Ca4Fe(RuO4)3 Ru RuO2

Computed at

2024-05-12 10:41:45.664756

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: agm010777182).

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 agm010777182
data_agm010777182
_cell_length_a     5.34979
_cell_length_b     5.68358
_cell_length_c     7.71549
_cell_angle_alpha  89.97799
_cell_angle_beta   90.11571
_cell_angle_gamma  89.97760
_cell_volume       234.59607
_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 0.51328 0.43696 0.24779 1.00000
  Ca2 Ca 0.02047 0.06609 0.75258 1.00000
  Dy1 Dy 0.97168 0.92534 0.24446 1.00000
  Dy2 Dy 0.47895 0.57129 0.75439 1.00000
  Fe1 Fe 0.99866 0.49454 0.00037 1.00000
  Ru1 Ru 0.50001 0.00340 0.49972 1.00000
  Ru2 Ru 0.99983 0.49794 0.50056 1.00000
  Ru3 Ru 0.49913 0.00308 0.00021 1.00000
  O1 O 0.09865 0.53987 0.25007 1.00000
  O2 O 0.37849 0.03425 0.24865 1.00000
  O3 O 0.88333 0.46559 0.75034 1.00000
  O4 O 0.60558 0.96009 0.75148 1.00000
  O5 O 0.31212 0.30775 0.94370 1.00000
  O6 O 0.19797 0.79390 0.55810 1.00000
  O7 O 0.69782 0.70397 0.44188 1.00000
  O8 O 0.81026 0.19446 0.05604 1.00000
  O9 O 0.69711 0.70390 0.05197 1.00000
  O10 O 0.81986 0.19161 0.44366 1.00000
  O11 O 0.31832 0.31057 0.55634 1.00000
  O12 O 0.19846 0.79537 0.94769 1.00000
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