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Sr3La3Fe(CoO6)2

Alexandria ALEX

Alex-ID: agm010812940 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sr3La3Fe(CoO6)2
Alex-ID
agm010812940
Elements
5
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
275.60
ų
Cell a
6.7636
Å
Cell b
6.7636
Å
Cell c
10.2187
Å
α angle
56.67
°
β angle
123.33
°
γ angle
132.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3La3Fe(CoO6)2
Sr
3.00 · 14.3%
La
3.00 · 14.3%
Fe
1.00 · 4.8%
Co
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-2.7590
eV/atom
Corrected total energy
-159.9991
eV
Raw total energy
-145.0906
eV

Electronic Structure

Indirect band gap
1.0589
eV
Direct band gap
1.1596
eV
DOS at Fermi level
-0.0121
Total magnetisation
-1.1556
μB

Additional Information

Prototype ID

AB2C3D3E12_2_spg8

Decomposition

Sr4FeCo3O10 Sr3FeCoO6 La3FeO6 La2O3

Computed at

2025-01-22 23:25:43

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: agm010812940).

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 agm010812940
data_agm010812940
_cell_length_a     6.76360
_cell_length_b     6.76360
_cell_length_c     10.21866
_cell_angle_alpha  56.66982
_cell_angle_beta   123.33018
_cell_angle_gamma  132.51170
_cell_volume       275.59924
_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
  Sr1 Sr 0.69121 0.30879 0.66745 1.00000
  Sr2 Sr 0.35927 0.64073 0.99721 1.00000
  Sr3 Sr 0.63921 0.36079 0.99761 1.00000
  La1 La 0.02768 0.97232 0.33149 1.00000
  La2 La 0.30824 0.69176 0.33527 1.00000
  La3 La 0.97220 0.02780 0.67172 1.00000
  Fe1 Fe 0.99882 0.00118 0.99957 1.00000
  Co1 Co 0.66656 0.33344 0.33377 1.00000
  Co2 Co 0.32968 0.67032 0.66673 1.00000
  O1 O 0.83778 0.16222 0.34334 1.00000
  O2 O 0.15701 0.84299 0.99251 1.00000
  O3 O 0.48671 0.51329 0.65760 1.00000
  O4 O 0.16127 0.83873 0.65852 1.00000
  O5 O 0.50233 0.49767 0.33152 1.00000
  O6 O 0.84906 0.15094 0.01768 1.00000
  O7 O 0.33766 0.15045 0.17662 1.00000
  O8 O 0.66548 0.83902 0.82671 1.00000
  O9 O 0.00431 0.50521 0.49564 1.00000
  O10 O 0.49479 0.99569 0.49564 1.00000
  O11 O 0.84955 0.66234 0.17662 1.00000
  O12 O 0.16098 0.33452 0.82671 1.00000
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