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La2Sm2Se5

Alexandria ALEX

Alex-ID: agm009442909 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Sm2Se5
Alex-ID
agm009442909
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.81
ų
Cell a
7.4995
Å
Cell b
7.4995
Å
Cell c
10.2556
Å
α angle
61.47
°
β angle
61.47
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2Se5
La
2.00 · 22.2%
Sm
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.9291
eV/atom
Corrected total energy
-54.1169
eV
Raw total energy
-54.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
3.9707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_984_spg2

Decomposition

Sm5Se6 La4SmSe5 La2Se3

Computed at

2024-05-05 13:53:56.504011

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: agm009442909).

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 agm009442909
data_agm009442909
_cell_length_a     7.49950
_cell_length_b     7.49950
_cell_length_c     10.25559
_cell_angle_alpha  61.47151
_cell_angle_beta   61.47151
_cell_angle_gamma  32.77559
_cell_volume       270.80850
_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
  La1 La 0.59530 0.59530 0.11384 1.00000
  La2 La 0.40470 0.40470 0.88616 1.00000
  Sm1 Sm 0.79932 0.79932 0.30452 1.00000
  Sm2 Sm 0.20068 0.20068 0.69548 1.00000
  Se1 Se 0.60884 0.60884 0.59583 1.00000
  Se2 Se 0.39116 0.39116 0.40417 1.00000
  Se3 Se 0.79468 0.79468 0.79853 1.00000
  Se4 Se 0.20532 0.20532 0.20147 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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