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Sm2DyY3N6

Alexandria ALEX

Alex-ID: agm033310118 · Space group: C2/m (#12)

Basic Information

Formula
Sm2DyY3N6
Alex-ID
agm033310118
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.35
ų
Cell a
7.8604
Å
Cell b
7.8604
Å
Cell c
7.0330
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2DyY3N6
Sm
2.00 · 16.7%
Dy
1.00 · 8.3%
Y
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.8019
eV/atom
Corrected total energy
-102.7781
eV
Raw total energy
-102.7781
eV

Electronic Structure

Indirect band gap
0.0333
eV
Direct band gap
0.3031
eV
DOS at Fermi level
0.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

DyY4N5 Dy4YN5 SmN

Computed at

2025-02-27 16:35:19

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: agm033310118).

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 agm033310118
data_agm033310118
_cell_length_a     7.86035
_cell_length_b     7.86035
_cell_length_c     7.03302
_cell_angle_alpha  77.06952
_cell_angle_beta   102.93048
_cell_angle_gamma  154.15765
_cell_volume       184.35362
_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 0.16597 0.83403 0.83168 1.00000
  Sm2 Sm 0.83403 0.16597 0.16832 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16563 0.83437 0.33386 1.00000
  Y3 Y 0.83437 0.16563 0.66614 1.00000
  N1 N 0.66561 0.33439 0.57842 1.00000
  N2 N 0.33538 0.66462 0.91321 1.00000
  N3 N 0.33439 0.66561 0.42158 1.00000
  N4 N 0.00141 0.99859 0.25203 1.00000
  N5 N 0.99859 0.00141 0.74797 1.00000
  N6 N 0.66462 0.33538 0.08679 1.00000
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