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SmDy2NbN4

Alexandria ALEX

Alex-ID: agm011702508 · Space group: Imma (#74)

Basic Information

Formula
SmDy2NbN4
Alex-ID
agm011702508
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
221.85
ų
Cell a
6.7906
Å
Cell b
6.7906
Å
Cell c
6.7906
Å
α angle
119.67
°
β angle
120.07
°
γ angle
90.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2NbN4
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0853
eV/atom
Formation energy
-1.6137
eV/atom
Corrected total energy
-137.4400
eV
Raw total energy
-137.4400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
4.6944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

DyNbN2 SmN DyN

Computed at

2024-06-27 09:02:17.175511

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: agm011702508).

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 agm011702508
data_agm011702508
_cell_length_a     6.79062
_cell_length_b     6.79062
_cell_length_c     6.79062
_cell_angle_alpha  119.66775
_cell_angle_beta   120.07029
_cell_angle_gamma  90.22737
_cell_volume       221.85160
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.74203 0.73612 0.00591 1.00000
  N2 N 0.23021 0.73612 0.49409 1.00000
  N3 N 0.76979 0.26388 0.50591 1.00000
  N4 N 0.25797 0.26388 0.99409 1.00000
  N5 N 0.24709 0.26369 0.51659 1.00000
  N6 N 0.24709 0.73050 0.98341 1.00000
  N7 N 0.75291 0.26950 0.01659 1.00000
  N8 N 0.75291 0.73631 0.48341 1.00000
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