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Dy3ZrN4

Alexandria ALEX

Alex-ID: agm057908075 · Space group: P2/c (#13)

Basic Information

Formula
Dy3ZrN4
Alex-ID
agm057908075
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
224.05
ų
Cell a
5.9109
Å
Cell b
6.8216
Å
Cell c
5.8941
Å
α angle
90.00
°
β angle
109.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ZrN4
Dy
6.00 · 37.5%
Zr
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.9179
eV/atom
Corrected total energy
-139.0252
eV
Raw total energy
-139.0252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1270_spg13

Decomposition

Dy2ZrN3 Dy5ZrN6

Computed at

2024-12-22 13:03:55

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: agm057908075).

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 agm057908075
data_agm057908075
_cell_length_a     5.91089
_cell_length_b     6.82157
_cell_length_c     5.89408
_cell_angle_alpha  90.00000
_cell_angle_beta   109.48586
_cell_angle_gamma  90.00000
_cell_volume       224.04638
_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 0.50000 0.62553 0.25000 1.00000
  Dy2 Dy 0.50000 0.37447 0.75000 1.00000
  Dy3 Dy 0.00000 0.37397 0.25000 1.00000
  Dy4 Dy 0.00000 0.87600 0.25000 1.00000
  Dy5 Dy 0.00000 0.62603 0.75000 1.00000
  Dy6 Dy 0.00000 0.12400 0.75000 1.00000
  Zr1 Zr 0.50000 0.12497 0.25000 1.00000
  Zr2 Zr 0.50000 0.87503 0.75000 1.00000
  N1 N 0.74312 0.36537 0.49119 1.00000
  N2 N 0.73616 0.11814 0.00146 1.00000
  N3 N 0.74312 0.63463 0.99119 1.00000
  N4 N 0.73616 0.88186 0.50146 1.00000
  N5 N 0.26384 0.11814 0.49854 1.00000
  N6 N 0.25688 0.36537 0.00881 1.00000
  N7 N 0.26384 0.88186 0.99854 1.00000
  N8 N 0.25688 0.63463 0.50881 1.00000
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