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Dy4ErAg5

Alexandria ALEX

Alex-ID: agm015708709 · Space group: R-3m (#166)

Basic Information

Formula
Dy4ErAg5
Alex-ID
agm015708709
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.37
ų
Cell a
5.1259
Å
Cell b
5.1259
Å
Cell c
10.9244
Å
α angle
76.09
°
β angle
76.09
°
γ angle
60.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ErAg5
Dy
4.00 · 40.0%
Er
1.00 · 10.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3226
eV/atom
Corrected total energy
-40.4599
eV
Raw total energy
-40.4599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
5.4243
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Dy4ErAg5

Computed at

2024-11-03 07:32:44.640849

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: agm015708709).

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 agm015708709
data_agm015708709
_cell_length_a     5.12590
_cell_length_b     5.12590
_cell_length_c     10.92444
_cell_angle_alpha  76.08922
_cell_angle_beta   76.08922
_cell_angle_gamma  60.24336
_cell_volume       239.37065
_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 0.39969 0.39969 0.30082 1.00000
  Dy2 Dy 0.80000 0.80000 0.09993 1.00000
  Dy3 Dy 0.60031 0.60031 0.69918 1.00000
  Dy4 Dy 0.20000 0.20000 0.90007 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.09937 0.09937 0.20155 1.00000
  Ag2 Ag 0.69985 0.69985 0.40073 1.00000
  Ag3 Ag 0.30015 0.30015 0.59927 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.90063 0.90063 0.79845 1.00000
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