Navigation

HEAS Data Platform · Materials Science Database

Sm3Dy2N4

Alexandria ALEX

Alex-ID: agm005690582 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm3Dy2N4
Alex-ID
agm005690582
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
160.46
ų
Cell a
3.5404
Å
Cell b
3.5404
Å
Cell c
14.7806
Å
α angle
90.06
°
β angle
89.94
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy2N4
Sm
3.00 · 33.3%
Dy
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.5523
eV/atom
Corrected total energy
-69.1586
eV
Raw total energy
-69.1586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.9282
Total magnetisation
0.1738
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sm6N5 Sm DyN

Computed at

2023-06-27 19:23:43.059505

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: agm005690582).

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 agm005690582
data_agm005690582
_cell_length_a     3.54036
_cell_length_b     3.54036
_cell_length_c     14.78057
_cell_angle_alpha  90.06300
_cell_angle_beta   89.93698
_cell_angle_gamma  119.99139
_cell_volume       160.45568
_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 0.66566 0.33434 0.38091 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.33434 0.66566 0.61909 1.00000
  Dy1 Dy 0.66715 0.33285 0.81024 1.00000
  Dy2 Dy 0.33285 0.66715 0.18976 1.00000
  N1 N 0.33359 0.66641 0.89697 1.00000
  N2 N 0.99918 0.00082 0.29559 1.00000
  N3 N 0.00082 0.99918 0.70441 1.00000
  N4 N 0.66641 0.33359 0.10303 1.00000
Get direct link