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Ca2Y2Fe(RhO4)3

Alexandria ALEX

Alex-ID: agm010780340 · Space group: P1 (#1)

Basic Information

Formula
Ca2Y2Fe(RhO4)3
Alex-ID
agm010780340
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
234.74
ų
Cell a
5.3528
Å
Cell b
5.6828
Å
Cell c
7.7170
Å
α angle
89.97
°
β angle
89.75
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y2Fe(RhO4)3
Ca
2.00 · 10.0%
Y
2.00 · 10.0%
Fe
1.00 · 5.0%
Rh
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-2.4188
eV/atom
Corrected total energy
-155.3221
eV
Raw total energy
-144.1616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
11.6584
Total magnetisation
2.9679
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Y2Rh2O7 CaRhO3 Ca(RhO2)2 Ca(FeO2)2 Y2O3

Computed at

2024-04-13 23:27:55

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: agm010780340).

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 agm010780340
data_agm010780340
_cell_length_a     5.35282
_cell_length_b     5.68282
_cell_length_c     7.71697
_cell_angle_alpha  89.96872
_cell_angle_beta   89.74645
_cell_angle_gamma  90.00699
_cell_volume       234.74142
_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 0.51261 0.56421 0.75501 1.00000
  Ca2 Ca 0.02245 0.93299 0.24542 1.00000
  Y1 Y 0.97128 0.07491 0.75734 1.00000
  Y2 Y 0.48045 0.42808 0.24326 1.00000
  Fe1 Fe 0.99845 0.50625 0.00012 1.00000
  Rh1 Rh 0.50100 0.99635 0.49990 1.00000
  Rh2 Rh 0.00053 0.50260 0.50000 1.00000
  Rh3 Rh 0.49888 0.99688 0.00019 1.00000
  O1 O 0.10064 0.45710 0.75076 1.00000
  O2 O 0.37586 0.96071 0.75045 1.00000
  O3 O 0.88389 0.53707 0.24901 1.00000
  O4 O 0.61286 0.04511 0.24951 1.00000
  O5 O 0.31252 0.69001 0.05442 1.00000
  O6 O 0.19673 0.20298 0.43650 1.00000
  O7 O 0.69500 0.29765 0.56335 1.00000
  O8 O 0.81299 0.80432 0.94470 1.00000
  O9 O 0.69538 0.29936 0.94953 1.00000
  O10 O 0.81671 0.80809 0.55937 1.00000
  O11 O 0.31669 0.69092 0.43993 1.00000
  O12 O 0.19507 0.20439 0.05123 1.00000
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