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CaSm(CoO3)4

Alexandria ALEX

Alex-ID: agm005245317 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaSm(CoO3)4
Alex-ID
agm005245317
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
208.24
ų
Cell a
5.2597
Å
Cell b
5.2597
Å
Cell c
7.5273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm(CoO3)4
Ca
1.00 · 5.6%
Sm
1.00 · 5.6%
Co
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3294
eV/atom
Formation energy
-1.4484
eV/atom
Corrected total energy
-120.7909
eV
Raw total energy
-104.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3494
Total magnetisation
14.8531
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

SmO2 CaO8 Co3O4 Ca2Co3O8

Computed at

2023-05-07 15:53:29.740268

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: agm005245317).

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 agm005245317
data_agm005245317
_cell_length_a     5.25968
_cell_length_b     5.25968
_cell_length_c     7.52725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.23557
_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 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.75506 1.00000
  Co2 Co 0.00000 0.50000 0.24494 1.00000
  Co3 Co 0.50000 0.00000 0.24494 1.00000
  Co4 Co 0.50000 0.00000 0.75506 1.00000
  O1 O 0.24554 0.24554 0.25693 1.00000
  O2 O 0.24554 0.24554 0.74307 1.00000
  O3 O 0.75446 0.75446 0.25693 1.00000
  O4 O 0.75446 0.75446 0.74307 1.00000
  O5 O 0.75446 0.24554 0.74307 1.00000
  O6 O 0.75446 0.24554 0.25693 1.00000
  O7 O 0.24554 0.75446 0.74307 1.00000
  O8 O 0.24554 0.75446 0.25693 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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