Navigation

HEAS Data Platform · Materials Science Database

DyY3(UAs2)4

Alexandria ALEX

Alex-ID: agm044787705 · Space group: R-3m (#166)

Basic Information

Formula
DyY3(UAs2)4
Alex-ID
agm044787705
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.49
ų
Cell a
8.2687
Å
Cell b
8.2687
Å
Cell c
8.2687
Å
α angle
58.98
°
β angle
58.98
°
γ angle
58.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3(UAs2)4
Dy
1.00 · 6.3%
Y
3.00 · 18.8%
U
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.1452
eV/atom
Corrected total energy
-124.6652
eV
Raw total energy
-124.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.6152
Total magnetisation
9.9276
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

YUAs2 DyY(UAs2)2

Computed at

2025-02-22 09:12:17

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: agm044787705).

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 agm044787705
data_agm044787705
_cell_length_a     8.26866
_cell_length_b     8.26866
_cell_length_c     8.26866
_cell_angle_alpha  58.98418
_cell_angle_beta   58.98418
_cell_angle_gamma  58.98418
_cell_volume       390.48877
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.00000 0.00000 0.50000 1.00000
  As1 As 0.25055 0.25055 0.75100 1.00000
  As2 As 0.75100 0.25055 0.25055 1.00000
  As3 As 0.24921 0.24921 0.24921 1.00000
  As4 As 0.25055 0.75100 0.25055 1.00000
  As5 As 0.74945 0.24900 0.74945 1.00000
  As6 As 0.75079 0.75079 0.75079 1.00000
  As7 As 0.24900 0.74945 0.74945 1.00000
  As8 As 0.74945 0.74945 0.24900 1.00000
Get direct link