Navigation

HEAS Data Platform · Materials Science Database

Na2SmSe4

Alexandria ALEX

Alex-ID: agm096766084 · Space group: Pmm2 (#25)

Basic Information

Formula
Na2SmSe4
Alex-ID
agm096766084
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
209.05
ų
Cell a
4.4425
Å
Cell b
5.8833
Å
Cell c
7.9983
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SmSe4
Na
2.00 · 28.6%
Sm
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
-1.0543
eV/atom
Corrected total energy
-28.7038
eV
Raw total energy
-28.7038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.7160
Total magnetisation
0.1170
μB

Additional Information

Prototype ID

AB2C4_6183_spg47

Decomposition

NaSmSe2 NaSe2

Computed at

2025-04-10 22:20:06

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: agm096766084).

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 agm096766084
data_agm096766084
_cell_length_a     4.44252
_cell_length_b     5.88328
_cell_length_c     7.99833
_cell_angle_alpha  90.00000
_cell_angle_beta   90.04970
_cell_angle_gamma  90.00000
_cell_volume       209.04855
_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
  Na1 Na 0.21172 0.00000 0.89883 1.00000
  Na2 Na 0.71339 0.00000 0.45907 1.00000
  Sm1 Sm 0.71219 0.50000 0.09540 1.00000
  Se1 Se 0.71158 0.28598 0.77347 1.00000
  Se2 Se 0.21237 0.24461 0.24537 1.00000
  Se3 Se 0.71158 0.71402 0.77347 1.00000
  Se4 Se 0.21237 0.75539 0.24537 1.00000
Get direct link