Sm2(SeO3)3

Alexandria ALEX

Alex-ID: agm003237461 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sm2(SeO3)3

Alex-ID

agm003237461

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

443.55

Å³

Cell a

7.0897

Cell b

8.0538

Cell c

9.2419

α angle

69.70

β angle

76.37

γ angle

64.26

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2(SeO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3171

eV/atom

Corrected total energy

-193.9640

Raw total energy

-181.3227

Electronic Structure

Indirect band gap

3.9090

Direct band gap

3.9213

DOS at Fermi level

0.0000

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A2B3C9_52_spg2

Decomposition

Sm2(SeO3)3

Computed at

2021-12-14 20:56:21.302068

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: agm003237461).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003237461
data_agm003237461
_cell_length_a     7.08969
_cell_length_b     8.05382
_cell_length_c     9.24188
_cell_angle_alpha  69.69560
_cell_angle_beta   76.36825
_cell_angle_gamma  64.26261
_cell_volume       443.55182
_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 0.62587 0.35114 0.32519 1.00000
  Sm2 Sm 0.37413 0.64886 0.67481 1.00000
  Sm3 Sm 0.22942 0.31127 0.12836 1.00000
  Sm4 Sm 0.77058 0.68873 0.87164 1.00000
  Se1 Se 0.45026 0.17684 0.74809 1.00000
  Se2 Se 0.19080 0.76324 0.03423 1.00000
  Se3 Se 0.86531 0.78437 0.49187 1.00000
  Se4 Se 0.80920 0.23676 0.96577 1.00000
  Se5 Se 0.54974 0.82316 0.25191 1.00000
  Se6 Se 0.13469 0.21563 0.50813 1.00000
  O1 O 0.67330 0.01804 0.83705 1.00000
  O2 O 0.32670 0.98196 0.16295 1.00000
  O3 O 0.63690 0.79112 0.61854 1.00000
  O4 O 0.36310 0.20888 0.38146 1.00000
  O5 O 0.39333 0.77414 0.89056 1.00000
  O6 O 0.32787 0.33931 0.85771 1.00000
  O7 O 0.90709 0.34599 0.05020 1.00000
  O8 O 0.53277 0.33513 0.59219 1.00000
  O9 O 0.70451 0.43820 0.81743 1.00000
  O10 O 0.09291 0.65401 0.94980 1.00000
  O11 O 0.17168 0.98323 0.58436 1.00000
  O12 O 0.02875 0.68649 0.64307 1.00000
  O13 O 0.60667 0.22586 0.10944 1.00000
  O14 O 0.67213 0.66069 0.14229 1.00000
  O15 O 0.46723 0.66487 0.40781 1.00000
  O16 O 0.29549 0.56180 0.18257 1.00000
  O17 O 0.82832 0.01677 0.41564 1.00000
  O18 O 0.97125 0.31351 0.35693 1.00000

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