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Dy3Hf2UN6

Alexandria ALEX

Alex-ID: agm044342162 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Hf2UN6
Alex-ID
agm044342162
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.55
ų
Cell a
5.8097
Å
Cell b
5.8097
Å
Cell c
5.8552
Å
α angle
80.58
°
β angle
99.42
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Hf2UN6
Dy
3.00 · 25.0%
Hf
2.00 · 16.7%
U
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.8904
eV/atom
Corrected total energy
-115.4054
eV
Raw total energy
-115.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7394
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Hf3U5N8 Dy5UN6 DyHfN2

Computed at

2025-03-29 17:20:46

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: agm044342162).

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 agm044342162
data_agm044342162
_cell_length_a     5.80969
_cell_length_b     5.80969
_cell_length_c     5.85518
_cell_angle_alpha  80.57789
_cell_angle_beta   99.42211
_cell_angle_gamma  59.91539
_cell_volume       161.55359
_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 0.16845 0.16845 0.00000 1.00000
  Dy2 Dy 0.83155 0.83155 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.33320 0.33320 0.50000 1.00000
  Hf2 Hf 0.66680 0.66680 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  N1 N 0.40830 0.92492 0.72560 1.00000
  N2 N 0.25849 0.74151 0.27833 1.00000
  N3 N 0.59170 0.07508 0.27440 1.00000
  N4 N 0.07508 0.59170 0.72560 1.00000
  N5 N 0.74151 0.25849 0.72167 1.00000
  N6 N 0.92492 0.40830 0.27440 1.00000
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