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Sm3Mo2Se2N5

Alexandria ALEX

Alex-ID: agm016038017 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm3Mo2Se2N5
Alex-ID
agm016038017
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.25
ų
Cell a
12.0306
Å
Cell b
12.0306
Å
Cell c
12.0306
Å
α angle
160.75
°
β angle
160.75
°
γ angle
27.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mo2Se2N5
Sm
3.00 · 25.0%
Mo
2.00 · 16.7%
Se
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3007
eV/atom
Corrected total energy
-98.1845
eV
Raw total energy
-98.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_6_spg12

Decomposition

Sm3Mo2Se2N5

Computed at

2024-06-27 16:58:20.008076

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: agm016038017).

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 agm016038017
data_agm016038017
_cell_length_a     12.03056
_cell_length_b     12.03056
_cell_length_c     12.03056
_cell_angle_alpha  160.74665
_cell_angle_beta   160.74665
_cell_angle_gamma  27.35962
_cell_volume       189.25043
_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 0.15744 0.15744 0.00000 1.00000
  Sm2 Sm 0.84256 0.84256 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.41863 0.41863 0.00000 1.00000
  Mo2 Mo 0.58137 0.58137 0.00000 1.00000
  Se1 Se 0.70278 0.70278 0.00000 1.00000
  Se2 Se 0.29722 0.29722 0.00000 1.00000
  N1 N 0.58633 0.08633 0.50000 1.00000
  N2 N 0.41367 0.91367 0.50000 1.00000
  N3 N 0.08633 0.58633 0.50000 1.00000
  N4 N 0.91367 0.41367 0.50000 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
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