Navigation

HEAS Data Platform · Materials Science Database

Ba3SmSe4

Alexandria ALEX

Alex-ID: agm003559909 · Space group: Cmmm (#65)

Basic Information

Formula
Ba3SmSe4
Alex-ID
agm003559909
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
268.85
ų
Cell a
4.5319
Å
Cell b
7.9221
Å
Cell c
7.9221
Å
α angle
109.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SmSe4
Ba
3.00 · 37.5%
Sm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-1.9414
eV/atom
Corrected total energy
-39.9855
eV
Raw total energy
-39.9855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

SmSe BaSe

Computed at

2022-03-23 01:48:17.505195

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: agm003559909).

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 agm003559909
data_agm003559909
_cell_length_a     4.53191
_cell_length_b     7.92209
_cell_length_c     7.92209
_cell_angle_alpha  109.04575
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.85125
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.22523 0.22523 1.00000
  Se2 Se 0.50000 0.76531 0.23469 1.00000
  Se3 Se 0.00000 0.77477 0.77477 1.00000
  Se4 Se 0.50000 0.23469 0.76531 1.00000
Get direct link