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La2Sm3Se4

Alexandria ALEX

Alex-ID: agm005688710 · Space group: Immm (#71)

Basic Information

Formula
La2Sm3Se4
Alex-ID
agm005688710
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.63
ų
Cell a
4.1398
Å
Cell b
11.0914
Å
Cell c
13.9425
Å
α angle
24.32
°
β angle
81.46
°
γ angle
79.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm3Se4
La
2.00 · 22.2%
Sm
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-1.6116
eV/atom
Corrected total energy
-52.4926
eV
Raw total energy
-52.4926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9790
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

A2B3C4_1089_spg71

Decomposition

La4SmSe5 LaSm4Se5 Sm

Computed at

2023-06-28 06:59:20.923390

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: agm005688710).

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 agm005688710
data_agm005688710
_cell_length_a     4.13981
_cell_length_b     11.09143
_cell_length_c     13.94246
_cell_angle_alpha  24.31803
_cell_angle_beta   81.46228
_cell_angle_gamma  79.24428
_cell_volume       258.62887
_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 0.59595 0.21162 0.59648 1.00000
  La2 La 0.40405 0.78838 0.40352 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.19848 0.40415 0.19889 1.00000
  Sm3 Sm 0.80152 0.59585 0.80111 1.00000
  Se1 Se 0.79927 0.10235 0.29912 1.00000
  Se2 Se 0.20073 0.89765 0.70088 1.00000
  Se3 Se 0.40048 0.29918 0.89985 1.00000
  Se4 Se 0.59952 0.70082 0.10015 1.00000
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