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Sm2Co(Se2O7)2

Alexandria ALEX

Alex-ID: agm010697543 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sm2Co(Se2O7)2
Alex-ID
agm010697543
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
336.32
ų
Cell a
5.5440
Å
Cell b
8.4362
Å
Cell c
8.4414
Å
α angle
114.02
°
β angle
106.79
°
γ angle
94.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Co(Se2O7)2
Sm
2.00 · 9.5%
Co
1.00 · 4.8%
Se
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.9517
eV/atom
Corrected total energy
-140.9337
eV
Raw total energy
-129.2276
eV

Electronic Structure

Indirect band gap
2.9492
eV
Direct band gap
3.0363
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0060
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

CoSeO4 Sm2Se3O10

Computed at

2024-12-19 15:05:18

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: agm010697543).

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 agm010697543
data_agm010697543
_cell_length_a     5.54396
_cell_length_b     8.43624
_cell_length_c     8.44143
_cell_angle_alpha  114.01604
_cell_angle_beta   106.78773
_cell_angle_gamma  94.59582
_cell_volume       336.32320
_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 0.18209 0.72923 0.02140 1.00000
  Sm2 Sm 0.81791 0.27077 0.97860 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.87999 0.74749 0.31778 1.00000
  Se2 Se 0.12001 0.25251 0.68222 1.00000
  Se3 Se 0.59168 0.77705 0.75742 1.00000
  Se4 Se 0.40832 0.22295 0.24258 1.00000
  O1 O 0.83415 0.67194 0.75068 1.00000
  O2 O 0.16585 0.32806 0.24932 1.00000
  O3 O 0.45723 0.78631 0.55721 1.00000
  O4 O 0.54277 0.21369 0.44279 1.00000
  O5 O 0.37098 0.66296 0.79355 1.00000
  O6 O 0.62902 0.33704 0.20645 1.00000
  O7 O 0.71485 0.98006 0.93634 1.00000
  O8 O 0.28515 0.01994 0.06366 1.00000
  O9 O 0.85460 0.58546 0.09941 1.00000
  O10 O 0.14540 0.41454 0.90059 1.00000
  O11 O 0.59532 0.81900 0.26409 1.00000
  O12 O 0.40468 0.18100 0.73591 1.00000
  O13 O 0.10671 0.90433 0.31772 1.00000
  O14 O 0.89329 0.09567 0.68228 1.00000
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