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DyU2Sb3

Alexandria ALEX

Alex-ID: agm017241043 · Space group: C2/m (#12)

Basic Information

Formula
DyU2Sb3
Alex-ID
agm017241043
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.97
ų
Cell a
7.5323
Å
Cell b
7.5323
Å
Cell c
7.6737
Å
α angle
80.59
°
β angle
99.41
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyU2Sb3
Dy
2.00 · 16.7%
U
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-84.9828
eV
Raw total energy
-84.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
21.5470
Total magnetisation
10.7011
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

U2Sb U4Sb5 DySb

Computed at

2025-04-14 07:06:01

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: agm017241043).

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 agm017241043
data_agm017241043
_cell_length_a     7.53228
_cell_length_b     7.53228
_cell_length_c     7.67374
_cell_angle_alpha  80.59368
_cell_angle_beta   99.40632
_cell_angle_gamma  59.91579
_cell_volume       355.97479
_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 0.66699 0.66699 0.00000 1.00000
  Dy2 Dy 0.33301 0.33301 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.83393 0.83393 0.50000 1.00000
  U4 U 0.16607 0.16607 0.50000 1.00000
  Sb1 Sb 0.74869 0.25131 0.24766 1.00000
  Sb2 Sb 0.25131 0.74869 0.75234 1.00000
  Sb3 Sb 0.08307 0.58321 0.24930 1.00000
  Sb4 Sb 0.41679 0.91693 0.24930 1.00000
  Sb5 Sb 0.58321 0.08307 0.75070 1.00000
  Sb6 Sb 0.91693 0.41679 0.75070 1.00000
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