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Sr3Ca3Mn2CoO12

Alexandria ALEX

Alex-ID: agm010821987 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Sr3Ca3Mn2CoO12
Alex-ID
agm010821987
Elements
5
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
269.25
ų
Cell a
6.6186
Å
Cell b
6.6186
Å
Cell c
10.1665
Å
α angle
57.35
°
β angle
57.35
°
γ angle
48.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca3Mn2CoO12
Sr
3.00 · 14.3%
Ca
3.00 · 14.3%
Mn
2.00 · 9.5%
Co
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-2.5935
eV/atom
Corrected total energy
-150.5001
eV
Raw total energy
-136.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0753
eV
DOS at Fermi level
9.5076
Total magnetisation
9.1209
μB

Additional Information

Prototype ID

AB2C3D3E12_2_spg8

Decomposition

Sr7Mn4O15 Sr2CoO4 Ca6MnO8 Ca2Mn3O8

Computed at

2024-05-14 21:46:33.994310

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: agm010821987).

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 agm010821987
data_agm010821987
_cell_length_a     6.61859
_cell_length_b     6.61859
_cell_length_c     10.16651
_cell_angle_alpha  57.34728
_cell_angle_beta   57.34728
_cell_angle_gamma  48.60491
_cell_volume       269.25300
_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 0.68595 0.68595 0.33853 1.00000
  Sr2 Sr 0.35939 0.35939 0.99704 1.00000
  Sr3 Sr 0.64393 0.64393 0.99859 1.00000
  Ca1 Ca 0.02847 0.02847 0.66217 1.00000
  Ca2 Ca 0.31070 0.31070 0.65901 1.00000
  Ca3 Ca 0.96781 0.96781 0.34436 1.00000
  Mn1 Mn 0.66708 0.66708 0.66701 1.00000
  Mn2 Mn 0.33155 0.33155 0.33352 1.00000
  Co1 Co 0.00193 0.00193 0.99969 1.00000
  O1 O 0.83483 0.83483 0.65971 1.00000
  O2 O 0.15465 0.15465 0.99998 1.00000
  O3 O 0.48761 0.48761 0.34000 1.00000
  O4 O 0.16638 0.16638 0.33488 1.00000
  O5 O 0.50114 0.50114 0.67002 1.00000
  O6 O 0.85041 0.85041 0.99443 1.00000
  O7 O 0.84228 0.33681 0.82623 1.00000
  O8 O 0.16616 0.66656 0.17134 1.00000
  O9 O 0.49514 0.00121 0.50296 1.00000
  O10 O 0.00121 0.49514 0.50296 1.00000
  O11 O 0.33681 0.84228 0.82623 1.00000
  O12 O 0.66656 0.16616 0.17134 1.00000
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