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Nd2(SmSe2)3

Alexandria ALEX

Alex-ID: agm005601697 · Space group: C2/m (#12)

Basic Information

Formula
Nd2(SmSe2)3
Alex-ID
agm005601697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.98
ų
Cell a
7.2563
Å
Cell b
7.2335
Å
Cell c
7.2392
Å
α angle
80.39
°
β angle
70.56
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(SmSe2)3
Nd
2.00 · 18.2%
Sm
3.00 · 27.3%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8836
eV/atom
Corrected total energy
-65.3790
eV
Raw total energy
-65.3790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Nd2(SmSe2)3

Computed at

2023-06-12 22:46:33.407058

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: agm005601697).

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 agm005601697
data_agm005601697
_cell_length_a     7.25632
_cell_length_b     7.23352
_cell_length_c     7.23918
_cell_angle_alpha  80.38914
_cell_angle_beta   70.55741
_cell_angle_gamma  59.89568
_cell_volume       309.97647
_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
  Nd1 Nd 0.16530 0.66941 0.50000 1.00000
  Nd2 Nd 0.83470 0.33059 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33533 0.32934 0.00000 1.00000
  Sm3 Sm 0.66467 0.67066 1.00000 1.00000
  Se1 Se 0.41597 0.67068 0.75243 1.00000
  Se2 Se 0.74448 0.00000 0.74825 1.00000
  Se3 Se 0.08664 0.32932 0.75243 1.00000
  Se4 Se 0.25552 1.00000 0.25175 1.00000
  Se5 Se 0.58403 0.32932 0.24757 1.00000
  Se6 Se 0.91336 0.67068 0.24757 1.00000
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