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Dy3Er2N4

Alexandria ALEX

Alex-ID: agm005690833 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy3Er2N4
Alex-ID
agm005690833
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
149.60
ų
Cell a
3.4677
Å
Cell b
3.4677
Å
Cell c
14.3658
Å
α angle
90.06
°
β angle
89.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er2N4
Dy
3.00 · 33.3%
Er
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
-1.6892
eV/atom
Corrected total energy
-69.9492
eV
Raw total energy
-69.9492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
4.4231
Total magnetisation
0.3718
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Dy6N5 Dy ErN

Computed at

2023-06-27 18:58:46.784454

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: agm005690833).

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 agm005690833
data_agm005690833
_cell_length_a     3.46766
_cell_length_b     3.46766
_cell_length_c     14.36579
_cell_angle_alpha  90.06216
_cell_angle_beta   89.93784
_cell_angle_gamma  120.00039
_cell_volume       149.60024
_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
  Dy1 Dy 0.66567 0.33433 0.38359 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.33433 0.66567 0.61641 1.00000
  Er1 Er 0.66715 0.33285 0.80908 1.00000
  Er2 Er 0.33285 0.66715 0.19092 1.00000
  N1 N 0.33358 0.66642 0.89912 1.00000
  N2 N 0.99919 0.00081 0.29805 1.00000
  N3 N 0.00081 0.99919 0.70195 1.00000
  N4 N 0.66642 0.33358 0.10088 1.00000
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