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DyU2As3

Alexandria ALEX

Alex-ID: agm005654553 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
DyU2As3
Alex-ID
agm005654553
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
581.91
ų
Cell a
5.7889
Å
Cell b
8.1730
Å
Cell c
12.2992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyU2As3
Dy
4.00 · 16.7%
U
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.9871
eV/atom
Corrected total energy
-188.2057
eV
Raw total energy
-188.2057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
50.4422
Total magnetisation
19.9537
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

DyU3As4 DyUAs2

Computed at

2023-08-07 05:34:49.115032

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: agm005654553).

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 agm005654553
data_agm005654553
_cell_length_a     5.78894
_cell_length_b     8.17295
_cell_length_c     12.29924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.93986
_cell_volume       581.91046
_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 0.24963 0.87592 0.08276 1.00000
  Dy2 Dy 0.24963 0.37592 0.41724 1.00000
  Dy3 Dy 0.75037 0.62408 0.58276 1.00000
  Dy4 Dy 0.75037 0.12408 0.91724 1.00000
  U1 U 0.25090 0.87547 0.75061 1.00000
  U2 U 0.25090 0.37547 0.74939 1.00000
  U3 U 0.24943 0.87621 0.41647 1.00000
  U4 U 0.24943 0.37621 0.08353 1.00000
  U5 U 0.75057 0.62379 0.91647 1.00000
  U6 U 0.75057 0.12379 0.58353 1.00000
  U7 U 0.74910 0.62453 0.25061 1.00000
  U8 U 0.74910 0.12453 0.24939 1.00000
  As1 As 0.25035 0.62705 0.58403 1.00000
  As2 As 0.25035 0.12705 0.91597 1.00000
  As3 As 0.25057 0.62534 0.91654 1.00000
  As4 As 0.25057 0.12534 0.58346 1.00000
  As5 As 0.24911 0.62562 0.25070 1.00000
  As6 As 0.24911 0.12562 0.24930 1.00000
  As7 As 0.75089 0.87438 0.75070 1.00000
  As8 As 0.75089 0.37438 0.74930 1.00000
  As9 As 0.74943 0.87466 0.41654 1.00000
  As10 As 0.74943 0.37466 0.08346 1.00000
  As11 As 0.74965 0.87295 0.08403 1.00000
  As12 As 0.74965 0.37295 0.41597 1.00000
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