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Sm2Er2Sn2N

Alexandria ALEX

Alex-ID: agm024583166 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Er2Sn2N
Alex-ID
agm024583166
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.52
ų
Cell a
8.8230
Å
Cell b
8.8230
Å
Cell c
8.8230
Å
α angle
149.30
°
β angle
149.30
°
γ angle
43.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Er2Sn2N
Sm
2.00 · 28.6%
Er
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.0830
eV/atom
Corrected total energy
-42.1121
eV
Raw total energy
-42.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2468
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Sm2Er3Sn4 Sm5Sn4 Sm3Er2Sn3 ErN

Computed at

2024-12-05 13:29:13

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: agm024583166).

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 agm024583166
data_agm024583166
_cell_length_a     8.82298
_cell_length_b     8.82298
_cell_length_c     8.82298
_cell_angle_alpha  149.29976
_cell_angle_beta   149.29976
_cell_angle_gamma  43.97026
_cell_volume       178.51692
_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 0.16353 0.16353 0.00000 1.00000
  Sm2 Sm 0.83647 0.83647 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.36206 0.36206 0.00000 1.00000
  Sn2 Sn 0.63794 0.63794 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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