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Sm3Y(CoO3)4

Alexandria ALEX

Alex-ID: agm011664765 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sm3Y(CoO3)4
Alex-ID
agm011664765
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
228.08
ų
Cell a
7.4893
Å
Cell b
5.2955
Å
Cell c
5.7509
Å
α angle
89.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Y(CoO3)4
Sm
3.00 · 15.0%
Y
1.00 · 5.0%
Co
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-2.6076
eV/atom
Corrected total energy
-160.7790
eV
Raw total energy
-144.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0368
eV
DOS at Fermi level
2.0352
Total magnetisation
7.9887
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

Sm3CoO6 SmO2 Co3O4 Y2O3

Computed at

2024-04-22 22:26:05.288538

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: agm011664765).

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 agm011664765
data_agm011664765
_cell_length_a     7.48930
_cell_length_b     5.29553
_cell_length_c     5.75089
_cell_angle_alpha  89.82698
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.07800
_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
  Sm1 Sm 0.50000 0.97866 0.07781 1.00000
  Sm2 Sm 0.00000 0.48111 0.42678 1.00000
  Sm3 Sm 0.00000 0.02047 0.92252 1.00000
  Y1 Y 0.50000 0.52035 0.57771 1.00000
  Co1 Co 0.74821 0.00082 0.50074 1.00000
  Co2 Co 0.25097 0.49911 0.99966 1.00000
  Co3 Co 0.25179 0.00082 0.50074 1.00000
  Co4 Co 0.74903 0.49911 0.99966 1.00000
  O1 O 0.79636 0.20542 0.18820 1.00000
  O2 O 0.20517 0.29550 0.68937 1.00000
  O3 O 0.29860 0.79160 0.80877 1.00000
  O4 O 0.69932 0.70188 0.31512 1.00000
  O5 O 0.70140 0.79160 0.80877 1.00000
  O6 O 0.30068 0.70188 0.31512 1.00000
  O7 O 0.20364 0.20542 0.18820 1.00000
  O8 O 0.79483 0.29550 0.68937 1.00000
  O9 O 0.50000 0.40543 0.97021 1.00000
  O10 O 0.50000 0.10445 0.47781 1.00000
  O11 O 0.00000 0.59329 0.02348 1.00000
  O12 O 0.00000 0.90756 0.51996 1.00000
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