Navigation

HEAS Data Platform · Materials Science Database

SmBSe4

Alexandria ALEX

Alex-ID: agm003754342 · Space group: I4_1/amd (#141)

Basic Information

Formula
SmBSe4
Alex-ID
agm003754342
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
311.25
ų
Cell a
7.4923
Å
Cell b
7.4923
Å
Cell c
7.4923
Å
α angle
103.44
°
β angle
103.44
°
γ angle
122.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmBSe4
Sm
2.00 · 16.7%
B
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
-0.5277
eV/atom
Corrected total energy
-57.0589
eV
Raw total energy
-57.0589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.0544
Total magnetisation
0.7525
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

BSe2 Sm10Se19 Se

Computed at

2022-04-21 17:27:41.938283

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: agm003754342).

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 agm003754342
data_agm003754342
_cell_length_a     7.49229
_cell_length_b     7.49229
_cell_length_c     7.49229
_cell_angle_alpha  103.43551
_cell_angle_beta   103.43551
_cell_angle_gamma  122.36416
_cell_volume       311.25001
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  B1 B 0.25000 0.75000 0.50000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.23597 0.91574 0.32023 1.00000
  Se2 Se 0.59551 0.91574 0.67977 1.00000
  Se3 Se 0.66574 0.84551 0.17977 1.00000
  Se4 Se 0.51403 0.33426 0.17977 1.00000
  Se5 Se 0.66574 0.48597 0.82023 1.00000
  Se6 Se 0.08426 0.40449 0.32023 1.00000
  Se7 Se 0.15449 0.33426 0.82023 1.00000
  Se8 Se 0.08426 0.76403 0.67977 1.00000
Get direct link