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Sm2CoTe2(SeO7)2

Alexandria ALEX

Alex-ID: agm010687654 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sm2CoTe2(SeO7)2
Alex-ID
agm010687654
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
335.31
ų
Cell a
5.6538
Å
Cell b
8.3795
Å
Cell c
8.3900
Å
α angle
114.49
°
β angle
95.22
°
γ angle
107.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CoTe2(SeO7)2
Sm
2.00 · 9.5%
Co
1.00 · 4.8%
Te
2.00 · 9.5%
Se
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-2.0263
eV/atom
Corrected total energy
-141.8019
eV
Raw total energy
-130.0958
eV

Electronic Structure

Indirect band gap
2.8121
eV
Direct band gap
2.9784
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0191
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Sm2Se3O10 CoTeO4 TeO2 SmCoTeO6

Computed at

2024-12-31 16:43:25

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: agm010687654).

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 agm010687654
data_agm010687654
_cell_length_a     5.65378
_cell_length_b     8.37949
_cell_length_c     8.39005
_cell_angle_alpha  114.49133
_cell_angle_beta   95.22154
_cell_angle_gamma  107.06312
_cell_volume       335.30946
_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 0.83282 0.97188 0.26788 1.00000
  Sm2 Sm 0.16718 0.02812 0.73212 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.12281 0.64896 0.25190 1.00000
  Te2 Te 0.87719 0.35104 0.74810 1.00000
  Se1 Se 0.41916 0.23948 0.22834 1.00000
  Se2 Se 0.58084 0.76052 0.77166 1.00000
  O1 O 0.18666 0.25420 0.33710 1.00000
  O2 O 0.81334 0.74580 0.66290 1.00000
  O3 O 0.55901 0.44001 0.21743 1.00000
  O4 O 0.44099 0.55999 0.78257 1.00000
  O5 O 0.63886 0.20334 0.34260 1.00000
  O6 O 0.36114 0.79666 0.65740 1.00000
  O7 O 0.28235 0.05615 0.02298 1.00000
  O8 O 0.71765 0.94385 0.97702 1.00000
  O9 O 0.12794 0.89054 0.41758 1.00000
  O10 O 0.87206 0.10946 0.58242 1.00000
  O11 O 0.43328 0.73552 0.18804 1.00000
  O12 O 0.56672 0.26448 0.81196 1.00000
  O13 O 0.89439 0.65828 0.07364 1.00000
  O14 O 0.10561 0.34172 0.92636 1.00000
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