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Dy5HfN6

Alexandria ALEX

Alex-ID: agm033862412 · Space group: C2/m (#12)

Basic Information

Formula
Dy5HfN6
Alex-ID
agm033862412
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.85
ų
Cell a
7.6423
Å
Cell b
7.6423
Å
Cell c
6.8627
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5HfN6
Dy
5.00 · 41.7%
Hf
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.9274
eV/atom
Corrected total energy
-103.8163
eV
Raw total energy
-103.8163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Dy5HfN6

Computed at

2024-10-15 15:24:45.310027

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: agm033862412).

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 agm033862412
data_agm033862412
_cell_length_a     7.64229
_cell_length_b     7.64229
_cell_length_c     6.86271
_cell_angle_alpha  77.04368
_cell_angle_beta   77.04368
_cell_angle_gamma  25.81340
_cell_volume       169.85142
_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 0.16563 0.16563 0.66771 1.00000
  Dy2 Dy 0.83437 0.83437 0.33229 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.16545 0.16545 0.16609 1.00000
  Dy5 Dy 0.83455 0.83455 0.83391 1.00000
  Hf1 Hf 0.50000 0.50000 0.00000 1.00000
  N1 N 0.65724 0.65724 0.92181 1.00000
  N2 N 0.33430 0.33430 0.58449 1.00000
  N3 N 0.34276 0.34276 0.07819 1.00000
  N4 N 0.00064 0.00064 0.23021 1.00000
  N5 N 0.99936 0.99936 0.76979 1.00000
  N6 N 0.66570 0.66570 0.41551 1.00000
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