Ba2Sm(Cu2Se3)2

Alexandria ALEX

Alex-ID: agm020183871 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Ba2Sm(Cu2Se3)2

Alex-ID

agm020183871

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

629.66

Å³

Cell a

7.3818

Cell b

9.9513

Cell c

8.9905

α angle

90.00

β angle

107.56

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2Sm(Cu2Se3)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0153

eV/atom

Formation energy

-1.0629

eV/atom

Corrected total energy

-119.9391

Raw total energy

-119.9391

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0082

DOS at Fermi level

16.6204

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C4D6_18_spg14

Decomposition

Cu3Se2 BaCuSe2 BaSmCuSe3 Cu

Computed at

2025-02-02 00:26:46

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: agm020183871).

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 agm020183871
data_agm020183871
_cell_length_a     7.38181
_cell_length_b     9.95129
_cell_length_c     8.99048
_cell_angle_alpha  90.00000
_cell_angle_beta   107.55740
_cell_angle_gamma  90.00000
_cell_volume       629.66118
_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
  Ba1 Ba 0.51795 0.73516 0.62717 1.00000
  Ba2 Ba 0.48205 0.23516 0.87283 1.00000
  Ba3 Ba 0.48205 0.26484 0.37283 1.00000
  Ba4 Ba 0.51795 0.76484 0.12717 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.99944 0.99803 0.85542 1.00000
  Cu2 Cu 0.00056 0.49803 0.64458 1.00000
  Cu3 Cu 0.00056 0.00197 0.14458 1.00000
  Cu4 Cu 0.99944 0.50197 0.35542 1.00000
  Cu5 Cu 0.07344 0.74509 0.76576 1.00000
  Cu6 Cu 0.92656 0.24509 0.73424 1.00000
  Cu7 Cu 0.92656 0.25491 0.23424 1.00000
  Cu8 Cu 0.07344 0.75491 0.26576 1.00000
  Se1 Se 0.10619 0.28898 0.52805 1.00000
  Se2 Se 0.89381 0.78898 0.97195 1.00000
  Se3 Se 0.89381 0.71102 0.47195 1.00000
  Se4 Se 0.10619 0.21102 0.02805 1.00000
  Se5 Se 0.29206 0.55351 0.84628 1.00000
  Se6 Se 0.70794 0.05351 0.65372 1.00000
  Se7 Se 0.70794 0.44649 0.15372 1.00000
  Se8 Se 0.29206 0.94649 0.34628 1.00000
  Se9 Se 0.29020 0.93747 0.79735 1.00000
  Se10 Se 0.70980 0.43747 0.70265 1.00000
  Se11 Se 0.70980 0.06253 0.20265 1.00000
  Se12 Se 0.29020 0.56253 0.29735 1.00000

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