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Ca4Fe3RuO12

Alexandria ALEX

Alex-ID: agm045360167 · Space group: P-1 (#2)

Basic Information

Formula
Ca4Fe3RuO12
Alex-ID
agm045360167
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.61
ų
Cell a
5.4153
Å
Cell b
5.5339
Å
Cell c
7.7289
Å
α angle
89.92
°
β angle
89.90
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Fe3RuO12
Ca
4.00 · 20.0%
Fe
3.00 · 15.0%
Ru
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.3573
eV/atom
Corrected total energy
-149.3158
eV
Raw total energy
-132.6893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.7543
Total magnetisation
15.9079
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

Ca2FeRuO6 CaO8 Ca(FeO2)2 Ca3RuO6

Computed at

2024-09-30 18:06:55.172453

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: agm045360167).

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 agm045360167
data_agm045360167
_cell_length_a     5.41529
_cell_length_b     5.53385
_cell_length_c     7.72893
_cell_angle_alpha  89.91745
_cell_angle_beta   89.89542
_cell_angle_gamma  90.19506
_cell_volume       231.61410
_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 0.51431 0.44771 0.73917 1.00000
  Ca2 Ca 0.99192 0.95337 0.73702 1.00000
  Ca3 Ca 0.48569 0.55229 0.26083 1.00000
  Ca4 Ca 0.00808 0.04663 0.26298 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.80766 0.20917 0.95069 1.00000
  O2 O 0.71558 0.70876 0.54281 1.00000
  O3 O 0.20770 0.78480 0.45713 1.00000
  O4 O 0.29290 0.30372 0.04616 1.00000
  O5 O 0.19234 0.79083 0.04931 1.00000
  O6 O 0.28442 0.29124 0.45719 1.00000
  O7 O 0.79230 0.21520 0.54287 1.00000
  O8 O 0.70710 0.69628 0.95384 1.00000
  O9 O 0.41769 0.02183 0.75287 1.00000
  O10 O 0.09046 0.52525 0.75901 1.00000
  O11 O 0.58231 0.97817 0.24713 1.00000
  O12 O 0.90954 0.47475 0.24099 1.00000
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