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DyEr4N5

Alexandria ALEX

Alex-ID: agm062397875 · Space group: Immm (#71)

Basic Information

Formula
DyEr4N5
Alex-ID
agm062397875
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
143.54
ų
Cell a
9.0935
Å
Cell b
9.0935
Å
Cell c
9.0935
Å
α angle
158.22
°
β angle
149.00
°
γ angle
38.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr4N5
Dy
1.00 · 10.0%
Er
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9546
eV/atom
Corrected total energy
-82.1635
eV
Raw total energy
-82.1635
eV

Electronic Structure

Indirect band gap
0.1072
eV
Direct band gap
0.5096
eV
DOS at Fermi level
0.2144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

DyEr4N5

Computed at

2024-09-30 16:48:28.863025

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: agm062397875).

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 agm062397875
data_agm062397875
_cell_length_a     9.09355
_cell_length_b     9.09355
_cell_length_c     9.09355
_cell_angle_alpha  158.21659
_cell_angle_beta   148.99615
_cell_angle_gamma  38.21212
_cell_volume       143.53504
_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 0.00000 1.00000
  Er1 Er 0.60046 0.60046 0.00000 1.00000
  Er2 Er 0.20028 0.20028 0.00000 1.00000
  Er3 Er 0.79972 0.79972 0.00000 1.00000
  Er4 Er 0.39954 0.39954 0.00000 1.00000
  N1 N 0.89881 0.39881 0.50000 1.00000
  N2 N 0.69985 0.19985 0.50000 1.00000
  N3 N 0.30015 0.80015 0.50000 1.00000
  N4 N 0.50000 0.00000 0.50000 1.00000
  N5 N 0.10119 0.60119 0.50000 1.00000
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