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NaSm2Se3

Alexandria ALEX

Alex-ID: agm003211580 · Space group: C2/c (#15)

Basic Information

Formula
NaSm2Se3
Alex-ID
agm003211580
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
311.86
ų
Cell a
7.2512
Å
Cell b
7.2512
Å
Cell c
7.2326
Å
α angle
80.29
°
β angle
80.29
°
γ angle
119.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSm2Se3
Na
2.00 · 16.7%
Sm
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.7278
eV/atom
Corrected total energy
-63.2096
eV
Raw total energy
-63.2096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

NaSm3Se4 NaSmSe2

Computed at

2021-12-04 08:04:55.822419

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: agm003211580).

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 agm003211580
data_agm003211580
_cell_length_a     7.25123
_cell_length_b     7.25123
_cell_length_c     7.23261
_cell_angle_alpha  80.29411
_cell_angle_beta   80.29411
_cell_angle_gamma  119.51242
_cell_volume       311.86015
_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 0.41791 0.58209 0.75000 1.00000
  Na2 Na 0.58209 0.41791 0.25000 1.00000
  Sm1 Sm 0.74873 0.25127 0.75000 1.00000
  Sm2 Sm 0.08352 0.91648 0.75000 1.00000
  Sm3 Sm 0.91648 0.08352 0.25000 1.00000
  Sm4 Sm 0.25127 0.74873 0.25000 1.00000
  Se1 Se 0.16263 0.33065 0.50220 1.00000
  Se2 Se 0.83737 0.66935 0.49780 1.00000
  Se3 Se 0.66935 0.83737 0.99780 1.00000
  Se4 Se 0.50000 0.00000 0.50000 1.00000
  Se5 Se 0.33065 0.16263 0.00220 1.00000
  Se6 Se 0.00000 0.50000 0.00000 1.00000
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