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Dy2ErNbN4

Alexandria ALEX

Alex-ID: agm012300541 · Space group: Imma (#74)

Basic Information

Formula
Dy2ErNbN4
Alex-ID
agm012300541
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
213.59
ų
Cell a
6.7063
Å
Cell b
6.7063
Å
Cell c
6.7063
Å
α angle
119.65
°
β angle
120.15
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErNbN4
Dy
4.00 · 25.0%
Er
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-1.7278
eV/atom
Corrected total energy
-138.9442
eV
Raw total energy
-138.9442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
4.7795
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

ErNbN2 DyN

Computed at

2024-06-27 09:03:18.567641

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: agm012300541).

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 agm012300541
data_agm012300541
_cell_length_a     6.70633
_cell_length_b     6.70633
_cell_length_c     6.70633
_cell_angle_alpha  119.64884
_cell_angle_beta   120.15314
_cell_angle_gamma  90.17213
_cell_volume       213.58802
_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 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.24074 0.23847 0.00228 1.00000
  N2 N 0.73619 0.23847 0.49772 1.00000
  N3 N 0.26381 0.76153 0.50228 1.00000
  N4 N 0.75926 0.76153 0.99772 1.00000
  N5 N 0.25115 0.23486 0.48371 1.00000
  N6 N 0.25115 0.76745 0.01629 1.00000
  N7 N 0.74885 0.23255 0.98371 1.00000
  N8 N 0.74885 0.76514 0.51629 1.00000
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