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SmThSN

Alexandria ALEX

Alex-ID: agm005199969 · Space group: P3m1 (#156)

Basic Information

Formula
SmThSN
Alex-ID
agm005199969
Elements
4
Sites
4
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
79.97
ų
Cell a
3.7248
Å
Cell b
3.7248
Å
Cell c
6.6553
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmThSN
Sm
1.00 · 25.0%
Th
1.00 · 25.0%
S
1.00 · 25.0%
N
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-1.9316
eV/atom
Corrected total energy
-31.9523
eV
Raw total energy
-31.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3186
eV
DOS at Fermi level
1.0785
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_64_spg156

Decomposition

ThN SmS

Computed at

2022-08-07 14:52:28.750590

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: agm005199969).

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 agm005199969
data_agm005199969
_cell_length_a     3.72481
_cell_length_b     3.72476
_cell_length_c     6.65534
_cell_angle_alpha  90.00130
_cell_angle_beta   89.99806
_cell_angle_gamma  119.99871
_cell_volume       79.96667
_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 0.88614 0.84102 0.15212 1.00000
  Th1 Th 0.55281 0.17438 0.57250 1.00000
  S1 S 0.21945 0.50768 0.87125 1.00000
  N1 N 0.21951 0.50771 0.37379 1.00000
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