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Dy6Y4Er19

Alexandria ALEX

Alex-ID: agm005720249 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
Dy6Y4Er19
Alex-ID
agm005720249
Elements
3
Sites
29
Space group
I23 (#197)
Crystal system
cubic
Volume
948.02
ų
Cell a
10.7189
Å
Cell b
10.7188
Å
Cell c
10.7188
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y4Er19
Dy
6.00 · 20.7%
Y
4.00 · 13.8%
Er
19.00 · 65.5%

Energy & Stability

Energy above hull
0.4032
eV/atom
Formation energy
0.3979
eV/atom
Corrected total energy
-128.6304
eV
Raw total energy
-128.6304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
45.9568
Total magnetisation
0.0084
μB

Additional Information

Prototype ID

A4B6C19_9_spg197

Decomposition

Dy5Er4 YEr5 Y5Er

Computed at

2023-07-03 14:03:51.435507

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: agm005720249).

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 agm005720249
data_agm005720249
_cell_length_a     10.71892
_cell_length_b     10.71877
_cell_length_c     10.71878
_cell_angle_alpha  109.47083
_cell_angle_beta   109.47140
_cell_angle_gamma  109.47138
_cell_volume       948.02477
_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 0.37147 0.50000 0.87147 1.00000
  Dy2 Dy 0.62853 0.50000 0.12853 1.00000
  Dy3 Dy 0.12853 0.62853 0.50000 1.00000
  Dy4 Dy 0.87147 0.37147 0.50000 1.00000
  Dy5 Dy 0.50000 0.87147 0.37147 1.00000
  Dy6 Dy 0.50000 0.12853 0.62853 1.00000
  Y1 Y 1.00000 0.00000 0.64253 1.00000
  Y2 Y 1.00000 0.64253 0.00000 1.00000
  Y3 Y 0.35747 0.35747 0.35747 1.00000
  Y4 Y 0.64253 0.00000 0.00000 1.00000
  Er1 Er 0.73831 0.00000 0.73831 1.00000
  Er2 Er 0.26169 1.00000 0.26169 1.00000
  Er3 Er 0.26169 0.26169 1.00000 1.00000
  Er4 Er 0.73831 0.73831 1.00000 1.00000
  Er5 Er 1.00000 0.73831 0.73831 1.00000
  Er6 Er 0.00000 0.26169 0.26169 1.00000
  Er7 Er 0.00000 0.00000 0.00000 1.00000
  Er8 Er 0.19690 0.21254 0.53687 1.00000
  Er9 Er 0.80310 0.33998 0.01564 1.00000
  Er10 Er 0.67567 0.66003 0.46313 1.00000
  Er11 Er 0.01564 0.80310 0.33997 1.00000
  Er12 Er 0.32433 0.78746 0.98436 1.00000
  Er13 Er 0.53687 0.19690 0.21254 1.00000
  Er14 Er 0.98436 0.32433 0.78746 1.00000
  Er15 Er 0.46313 0.67567 0.66002 1.00000
  Er16 Er 0.78746 0.98436 0.32433 1.00000
  Er17 Er 0.33997 0.01564 0.80310 1.00000
  Er18 Er 0.21254 0.53687 0.19690 1.00000
  Er19 Er 0.66003 0.46313 0.67567 1.00000
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