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Sm2CuSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010697657 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sm2CuSe2(SO7)2
Alex-ID
agm010697657
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.21
ų
Cell a
5.3520
Å
Cell b
7.7913
Å
Cell c
8.5551
Å
α angle
113.65
°
β angle
107.01
°
γ angle
85.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CuSe2(SO7)2
Sm
2.00 · 9.5%
Cu
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.2223
eV/atom
Formation energy
-2.0310
eV/atom
Corrected total energy
-140.9095
eV
Raw total energy
-129.7505
eV

Electronic Structure

Indirect band gap
0.7606
eV
Direct band gap
0.8527
eV
DOS at Fermi level
-0.2905
Total magnetisation
0.9369
μB

Additional Information

Prototype ID

AB2C2D2E14_11_spg2

Decomposition

CuSeO3 Sm2Cu(SeO3)4 Sm2(SO4)3

Computed at

2025-01-15 07:49:01

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: agm010697657).

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 agm010697657
data_agm010697657
_cell_length_a     5.35201
_cell_length_b     7.79127
_cell_length_c     8.55508
_cell_angle_alpha  113.64606
_cell_angle_beta   107.00664
_cell_angle_gamma  85.43407
_cell_volume       312.20670
_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 0.13529 0.74205 0.01357 1.00000
  Sm2 Sm 0.86471 0.25795 0.98643 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.57864 0.74864 0.74012 1.00000
  Se2 Se 0.42136 0.25136 0.25988 1.00000
  S1 S 0.83674 0.74220 0.28408 1.00000
  S2 S 0.16326 0.25780 0.71592 1.00000
  O1 O 0.78076 0.57492 0.73977 1.00000
  O2 O 0.21924 0.42508 0.26023 1.00000
  O3 O 0.51314 0.77580 0.54790 1.00000
  O4 O 0.48686 0.22420 0.45210 1.00000
  O5 O 0.30470 0.71620 0.77977 1.00000
  O6 O 0.69530 0.28380 0.22023 1.00000
  O7 O 0.76560 0.93051 0.91666 1.00000
  O8 O 0.23440 0.06949 0.08334 1.00000
  O9 O 0.79842 0.59184 0.08747 1.00000
  O10 O 0.20158 0.40816 0.91253 1.00000
  O11 O 0.55542 0.83150 0.26205 1.00000
  O12 O 0.44458 0.16850 0.73795 1.00000
  O13 O 0.02073 0.88625 0.28880 1.00000
  O14 O 0.97927 0.11375 0.71120 1.00000
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