Navigation

HEAS Data Platform · Materials Science Database

Sm4Sb3Se

Alexandria ALEX

Alex-ID: agm045648667 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm4Sb3Se
Alex-ID
agm045648667
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.03
ų
Cell a
7.6283
Å
Cell b
7.6283
Å
Cell c
7.6283
Å
α angle
131.75
°
β angle
131.75
°
γ angle
70.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Sb3Se
Sm
4.00 · 50.0%
Sb
3.00 · 37.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.3475
eV/atom
Corrected total energy
-45.5318
eV
Raw total energy
-45.5318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Sm4Sb3Se

Computed at

2025-02-06 13:52:09

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: agm045648667).

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 agm045648667
data_agm045648667
_cell_length_a     7.62829
_cell_length_b     7.62829
_cell_length_c     7.62829
_cell_angle_alpha  131.75296
_cell_angle_beta   131.75296
_cell_angle_gamma  70.61949
_cell_volume       242.03226
_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 0.24627 0.24627 0.00000 1.00000
  Sm2 Sm 0.75373 0.75373 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link