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Ca2FeRhO6

Alexandria ALEX

Alex-ID: agm005255869 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ca2FeRhO6
Alex-ID
agm005255869
Elements
4
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
269.44
ų
Cell a
6.5076
Å
Cell b
6.5076
Å
Cell c
6.3790
Å
α angle
87.58
°
β angle
87.58
°
γ angle
92.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2FeRhO6
Ca
4.00 · 20.0%
Fe
2.00 · 10.0%
Rh
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-2.0767
eV/atom
Corrected total energy
-140.6694
eV
Raw total energy
-126.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
7.6842
Total magnetisation
11.9123
μB

Additional Information

Prototype ID

ABC2D6_302_spg5

Decomposition

Ca2FeRhO6

Computed at

2023-05-08 09:55:17.990791

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: agm005255869).

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 agm005255869
data_agm005255869
_cell_length_a     6.50757
_cell_length_b     6.50757
_cell_length_c     6.37895
_cell_angle_alpha  87.57557
_cell_angle_beta   87.57557
_cell_angle_gamma  92.17304
_cell_volume       269.44200
_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 0.38284 0.61716 0.50000 1.00000
  Ca2 Ca 0.62585 0.37415 0.00000 1.00000
  Ca3 Ca 0.87892 0.76380 0.64403 1.00000
  Ca4 Ca 0.23620 0.12108 0.35597 1.00000
  Fe1 Fe 0.74435 0.25565 0.50000 1.00000
  Fe2 Fe 0.25883 0.74117 0.00000 1.00000
  Rh1 Rh 0.00202 0.50634 0.24722 1.00000
  Rh2 Rh 0.49366 0.99798 0.75278 1.00000
  O1 O 0.20576 0.87498 0.71453 1.00000
  O2 O 0.41117 0.04288 0.03947 1.00000
  O3 O 0.53447 0.69593 0.83396 1.00000
  O4 O 0.95712 0.58883 0.96053 1.00000
  O5 O 0.12502 0.79424 0.28547 1.00000
  O6 O 0.30407 0.46553 0.16604 1.00000
  O7 O 0.78660 0.10347 0.76367 1.00000
  O8 O 0.57060 0.95822 0.46039 1.00000
  O9 O 0.46783 0.29176 0.64194 1.00000
  O10 O 0.04178 0.42940 0.53961 1.00000
  O11 O 0.70824 0.53217 0.35806 1.00000
  O12 O 0.89653 0.21340 0.23633 1.00000
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