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LaSm3Se4

Alexandria ALEX

Alex-ID: agm047688407 · Space group: P2/c (#13)

Basic Information

Formula
LaSm3Se4
Alex-ID
agm047688407
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
421.56
ų
Cell a
7.3145
Å
Cell b
8.3404
Å
Cell c
7.3205
Å
α angle
90.00
°
β angle
109.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm3Se4
La
2.00 · 12.5%
Sm
6.00 · 37.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.8600
eV/atom
Corrected total energy
-95.8801
eV
Raw total energy
-95.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
8.2756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

La4SmSe5 LaSm4Se5

Computed at

2025-02-26 02:55:17

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: agm047688407).

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 agm047688407
data_agm047688407
_cell_length_a     7.31449
_cell_length_b     8.34037
_cell_length_c     7.32049
_cell_angle_alpha  90.00000
_cell_angle_beta   109.27223
_cell_angle_gamma  90.00000
_cell_volume       421.56389
_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 0.75000 0.12527 0.00000 1.00000
  La2 La 0.25000 0.87473 0.00000 1.00000
  Sm1 Sm 0.75000 0.62493 0.00000 1.00000
  Sm2 Sm 0.25000 0.37507 0.00000 1.00000
  Sm3 Sm 0.75000 0.37540 0.50000 1.00000
  Sm4 Sm 0.75000 0.87477 0.50000 1.00000
  Sm5 Sm 0.25000 0.62460 0.50000 1.00000
  Sm6 Sm 0.25000 0.12523 0.50000 1.00000
  Se1 Se 0.49674 0.37826 0.74689 1.00000
  Se2 Se 0.99990 0.12835 0.74340 1.00000
  Se3 Se 0.99674 0.62174 0.74689 1.00000
  Se4 Se 0.49990 0.87165 0.74340 1.00000
  Se5 Se 0.50010 0.12835 0.25660 1.00000
  Se6 Se 0.00326 0.37826 0.25311 1.00000
  Se7 Se 0.00010 0.87165 0.25660 1.00000
  Se8 Se 0.50326 0.62174 0.25311 1.00000
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