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Dy8Er4Th

Alexandria ALEX

Alex-ID: agm006070554 · Space group: R-3m (#166)

Basic Information

Formula
Dy8Er4Th
Alex-ID
agm006070554
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.98
ų
Cell a
6.8761
Å
Cell b
6.8761
Å
Cell c
11.1579
Å
α angle
90.00
°
β angle
107.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Er4Th
Dy
8.00 · 61.5%
Er
4.00 · 30.8%
Th
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2890
eV/atom
Formation energy
0.2831
eV/atom
Corrected total energy
-58.8235
eV
Raw total energy
-58.8235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2371
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2023-08-30 10:10:22.238003

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: agm006070554).

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 agm006070554
data_agm006070554
_cell_length_a     6.87609
_cell_length_b     6.87609
_cell_length_c     11.15788
_cell_angle_alpha  90.00000
_cell_angle_beta   107.94623
_cell_angle_gamma  120.00009
_cell_volume       426.97735
_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 0.59689 0.79844 0.39533 1.00000
  Dy2 Dy 0.40311 0.20156 0.60467 1.00000
  Dy3 Dy 0.50038 0.25019 0.26561 1.00000
  Dy4 Dy 0.98458 0.23478 0.73439 1.00000
  Dy5 Dy 0.49962 0.74981 0.73439 1.00000
  Dy6 Dy 0.98458 0.74981 0.73439 1.00000
  Dy7 Dy 0.01542 0.25019 0.26561 1.00000
  Dy8 Dy 0.01542 0.76522 0.26561 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.50000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
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