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LaSm5Se8

Alexandria ALEX

Alex-ID: agm006103017 · Space group: I-4 (#82)

Basic Information

Formula
LaSm5Se8
Alex-ID
agm006103017
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
352.58
ų
Cell a
7.7084
Å
Cell b
7.7084
Å
Cell c
7.7084
Å
α angle
109.65
°
β angle
109.10
°
γ angle
109.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSm5Se8
La
1.00 · 7.1%
Sm
5.00 · 35.7%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-1.8598
eV/atom
Corrected total energy
-82.5075
eV
Raw total energy
-82.5075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.8526
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

LaSmSe3 Sm5Se6 Sm2Se3

Computed at

2023-08-11 07:10:04.437344

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: agm006103017).

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 agm006103017
data_agm006103017
_cell_length_a     7.70841
_cell_length_b     7.70841
_cell_length_c     7.70841
_cell_angle_alpha  109.65467
_cell_angle_beta   109.10495
_cell_angle_gamma  109.65467
_cell_volume       352.58125
_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 0.25000 0.50000 0.75000 1.00000
  Sm1 Sm 0.98848 0.36346 0.12363 1.00000
  Sm2 Sm 0.87637 0.86485 0.23983 1.00000
  Sm3 Sm 0.76017 0.63654 0.62503 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.37497 0.13515 0.01152 1.00000
  Se1 Se 0.12153 0.74957 0.02298 1.00000
  Se2 Se 0.97702 0.09856 0.72660 1.00000
  Se3 Se 0.76763 0.24892 0.37458 1.00000
  Se4 Se 0.62542 0.39305 0.87434 1.00000
  Se5 Se 0.48128 0.60695 0.23237 1.00000
  Se6 Se 0.62804 0.90144 0.87847 1.00000
  Se7 Se 0.27340 0.25043 0.37196 1.00000
  Se8 Se 0.12566 0.75108 0.51872 1.00000
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