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CeDy(SnAu2)2

Alexandria ALEX

Alex-ID: agm050235779 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeDy(SnAu2)2
Alex-ID
agm050235779
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.21
ų
Cell a
4.9971
Å
Cell b
4.9971
Å
Cell c
8.7663
Å
α angle
73.57
°
β angle
106.43
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy(SnAu2)2
Ce
1.00 · 12.5%
Dy
1.00 · 12.5%
Sn
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.6744
eV/atom
Corrected total energy
-37.0476
eV
Raw total energy
-37.0476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
5.9419
Total magnetisation
0.8049
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ce3Dy(SnAu2)4 DySnAu DyAu3 SnAu

Computed at

2025-02-03 05:43:45

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: agm050235779).

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 agm050235779
data_agm050235779
_cell_length_a     4.99713
_cell_length_b     4.99713
_cell_length_c     8.76628
_cell_angle_alpha  73.56806
_cell_angle_beta   106.43194
_cell_angle_gamma  119.97922
_cell_volume       179.21481
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.25077 0.74923 0.25258 1.00000
  Sn2 Sn 0.74923 0.25077 0.74742 1.00000
  Au1 Au 0.62003 0.37997 0.36008 1.00000
  Au2 Au 0.12978 0.87022 0.88911 1.00000
  Au3 Au 0.87022 0.12978 0.11089 1.00000
  Au4 Au 0.37997 0.62003 0.63992 1.00000
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