Navigation

HEAS Data Platform · Materials Science Database

Dy3Er2UN6

Alexandria ALEX

Alex-ID: agm004654591 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy3Er2UN6
Alex-ID
agm004654591
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.14
ų
Cell a
5.9595
Å
Cell b
5.9595
Å
Cell c
5.9673
Å
α angle
99.57
°
β angle
99.57
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er2UN6
Dy
3.00 · 25.0%
Er
2.00 · 16.7%
U
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8869
eV/atom
Corrected total energy
-104.5829
eV
Raw total energy
-104.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.8029
Total magnetisation
0.8135
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Dy3Er2UN6

Computed at

2022-06-28 06:48:48.547830

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: agm004654591).

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 agm004654591
data_agm004654591
_cell_length_a     5.95954
_cell_length_b     5.95954
_cell_length_c     5.96730
_cell_angle_alpha  99.56630
_cell_angle_beta   99.56630
_cell_angle_gamma  119.98527
_cell_volume       173.13698
_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 0.16805 0.83195 0.50000 1.00000
  Dy2 Dy 0.83195 0.16805 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33368 0.66632 0.00000 1.00000
  Er2 Er 0.66632 0.33368 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92037 0.60240 0.76131 1.00000
  N2 N 0.76146 0.76146 0.23611 1.00000
  N3 N 0.07963 0.39760 0.23869 1.00000
  N4 N 0.60240 0.92037 0.76131 1.00000
  N5 N 0.23854 0.23854 0.76389 1.00000
  N6 N 0.39760 0.07963 0.23869 1.00000
Get direct link