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Ce4DyU3As8

Alexandria ALEX

Alex-ID: agm045407481 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce4DyU3As8
Alex-ID
agm045407481
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
406.26
ų
Cell a
8.3346
Å
Cell b
8.3346
Å
Cell c
8.3346
Å
α angle
59.66
°
β angle
59.66
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4DyU3As8
Ce
4.00 · 25.0%
Dy
1.00 · 6.3%
U
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.1715
eV/atom
Corrected total energy
-118.1446
eV
Raw total energy
-118.1446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
36.4946
Total magnetisation
10.4519
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

DyU3As4 CeAs

Computed at

2025-01-03 23:46:25

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: agm045407481).

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 agm045407481
data_agm045407481
_cell_length_a     8.33464
_cell_length_b     8.33464
_cell_length_c     8.33464
_cell_angle_alpha  59.66273
_cell_angle_beta   59.66273
_cell_angle_gamma  59.66273
_cell_volume       406.26030
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74557 0.24786 0.24786 1.00000
  As2 As 0.24786 0.74557 0.24786 1.00000
  As3 As 0.25301 0.25301 0.25301 1.00000
  As4 As 0.24786 0.24786 0.74557 1.00000
  As5 As 0.75214 0.75214 0.25443 1.00000
  As6 As 0.74699 0.74699 0.74699 1.00000
  As7 As 0.75214 0.25443 0.75214 1.00000
  As8 As 0.25443 0.75214 0.75214 1.00000
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