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SmCoSe2ClO6

Alexandria ALEX

Alex-ID: agm010892544 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SmCoSe2ClO6
Alex-ID
agm010892544
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
354.42
ų
Cell a
7.0392
Å
Cell b
7.2672
Å
Cell c
8.0702
Å
α angle
87.16
°
β angle
107.58
°
γ angle
115.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCoSe2ClO6
Sm
2.00 · 9.1%
Co
2.00 · 9.1%
Se
4.00 · 18.2%
Cl
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-1.9355
eV/atom
Corrected total energy
-142.2434
eV
Raw total energy
-130.0680
eV

Electronic Structure

Indirect band gap
2.7677
eV
Direct band gap
2.7902
eV
DOS at Fermi level
0.0000
Total magnetisation
6.1011
μB

Additional Information

Prototype ID

ABCD2E6_27_spg2

Decomposition

Sm2(SeO3)3 SmSeClO3 Co4Se3Cl2O9

Computed at

2024-04-23 13:10:52.833511

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: agm010892544).

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 agm010892544
data_agm010892544
_cell_length_a     7.03917
_cell_length_b     7.26720
_cell_length_c     8.07015
_cell_angle_alpha  87.15695
_cell_angle_beta   107.58151
_cell_angle_gamma  115.25701
_cell_volume       354.41502
_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 0.81807 0.16874 0.46789 1.00000
  Sm2 Sm 0.18193 0.83126 0.53211 1.00000
  Co1 Co 0.20130 0.90030 0.02578 1.00000
  Co2 Co 0.79870 0.09970 0.97422 1.00000
  Se1 Se 0.82996 0.52674 0.17377 1.00000
  Se2 Se 0.17004 0.47326 0.82623 1.00000
  Se3 Se 0.70680 0.74133 0.68813 1.00000
  Se4 Se 0.29320 0.25867 0.31187 1.00000
  Cl1 Cl 0.43521 0.13409 0.83946 1.00000
  Cl2 Cl 0.56479 0.86591 0.16054 1.00000
  O1 O 0.11497 0.68627 0.82011 1.00000
  O2 O 0.17755 0.47338 0.61412 1.00000
  O3 O 0.45270 0.12846 0.39443 1.00000
  O4 O 0.88503 0.31373 0.17989 1.00000
  O5 O 0.08915 0.10287 0.39924 1.00000
  O6 O 0.17631 0.16039 0.09518 1.00000
  O7 O 0.09504 0.72688 0.21732 1.00000
  O8 O 0.82245 0.52662 0.38588 1.00000
  O9 O 0.90496 0.27312 0.78268 1.00000
  O10 O 0.54730 0.87154 0.60557 1.00000
  O11 O 0.82369 0.83961 0.90482 1.00000
  O12 O 0.91085 0.89713 0.60076 1.00000
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