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DyErN2

Alexandria ALEX

Alex-ID: agm077497465 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
DyErN2
Alex-ID
agm077497465
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.54
ų
Cell a
7.7167
Å
Cell b
7.7167
Å
Cell c
11.4457
Å
α angle
52.64
°
β angle
127.36
°
γ angle
154.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErN2
Dy
4.00 · 25.0%
Er
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.9290
eV/atom
Corrected total energy
-131.1504
eV
Raw total energy
-131.1504
eV

Electronic Structure

Indirect band gap
0.0831
eV
Direct band gap
0.4630
eV
DOS at Fermi level
0.5914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12505_spg12

Decomposition

DyEr4N5 Dy4ErN5

Computed at

2025-01-15 04:43:47

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: agm077497465).

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 agm077497465
data_agm077497465
_cell_length_a     7.71674
_cell_length_b     7.71674
_cell_length_c     11.44571
_cell_angle_alpha  52.63598
_cell_angle_beta   127.36402
_cell_angle_gamma  154.14963
_cell_volume       232.54240
_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 0.18693 0.81307 0.06275 1.00000
  Dy2 Dy 0.93803 0.06197 0.31308 1.00000
  Dy3 Dy 0.81307 0.18693 0.93725 1.00000
  Dy4 Dy 0.06197 0.93803 0.68692 1.00000
  Er1 Er 0.31186 0.68814 0.43765 1.00000
  Er2 Er 0.56301 0.43699 0.18811 1.00000
  Er3 Er 0.68814 0.31186 0.56235 1.00000
  Er4 Er 0.43699 0.56301 0.81189 1.00000
  N1 N 0.12595 0.87405 0.37503 1.00000
  N2 N 0.74977 0.25023 0.25216 1.00000
  N3 N 0.25023 0.74977 0.74784 1.00000
  N4 N 0.62400 0.37600 0.87501 1.00000
  N5 N 0.37600 0.62400 0.12499 1.00000
  N6 N 0.87405 0.12595 0.62497 1.00000
  N7 N 0.50000 0.50000 0.50000 1.00000
  N8 N 0.00000 0.00000 0.00000 1.00000
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