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CeDy3(ErAs2)4

Alexandria ALEX

Alex-ID: agm045340676 · Space group: R-3m (#166)

Basic Information

Formula
CeDy3(ErAs2)4
Alex-ID
agm045340676
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.43
ų
Cell a
8.2234
Å
Cell b
8.2234
Å
Cell c
8.2234
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3(ErAs2)4
Ce
1.00 · 6.3%
Dy
3.00 · 18.8%
Er
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.5142
eV/atom
Corrected total energy
-99.4206
eV
Raw total energy
-99.4206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9194
Total magnetisation
0.5038
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeDy2As3 DyEr3As4 CeAs

Computed at

2024-12-20 20:21:10

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: agm045340676).

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 agm045340676
data_agm045340676
_cell_length_a     8.22337
_cell_length_b     8.22337
_cell_length_c     8.22337
_cell_angle_alpha  60.02393
_cell_angle_beta   60.02393
_cell_angle_gamma  60.02393
_cell_volume       393.43162
_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 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  As1 As 0.74982 0.25172 0.25172 1.00000
  As2 As 0.25172 0.74982 0.25172 1.00000
  As3 As 0.24921 0.24921 0.24921 1.00000
  As4 As 0.25172 0.25172 0.74982 1.00000
  As5 As 0.74828 0.74828 0.25018 1.00000
  As6 As 0.75079 0.75079 0.75079 1.00000
  As7 As 0.74828 0.25018 0.74828 1.00000
  As8 As 0.25018 0.74828 0.74828 1.00000
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