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Dy3Zr2N4

Alexandria ALEX

Alex-ID: agm005690294 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Zr2N4
Alex-ID
agm005690294
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.29
ų
Cell a
3.4261
Å
Cell b
5.9678
Å
Cell c
7.4161
Å
α angle
77.08
°
β angle
76.64
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Zr2N4
Dy
3.00 · 33.3%
Zr
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-1.6944
eV/atom
Corrected total energy
-77.9669
eV
Raw total energy
-77.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

Dy5ZrN6 Zr2N Dy

Computed at

2023-06-27 19:28:40.022027

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: agm005690294).

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 agm005690294
data_agm005690294
_cell_length_a     3.42608
_cell_length_b     5.96782
_cell_length_c     7.41609
_cell_angle_alpha  77.07969
_cell_angle_beta   76.64464
_cell_angle_gamma  73.31880
_cell_volume       139.29482
_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
  Dy2 Dy 0.19490 0.40537 0.20483 1.00000
  Dy3 Dy 0.80510 0.59463 0.79517 1.00000
  Zr1 Zr 0.61156 0.16312 0.61376 1.00000
  Zr2 Zr 0.38844 0.83688 0.38624 1.00000
  N1 N 0.79716 0.09411 0.31156 1.00000
  N2 N 0.20284 0.90589 0.68844 1.00000
  N3 N 0.40562 0.29814 0.89061 1.00000
  N4 N 0.59438 0.70186 0.10939 1.00000
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