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Dy5(Er2Th)2

Alexandria ALEX

Alex-ID: agm005651701 · Space group: P-1 (#2)

Basic Information

Formula
Dy5(Er2Th)2
Alex-ID
agm005651701
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.10
ų
Cell a
3.5207
Å
Cell b
11.1664
Å
Cell c
8.8054
Å
α angle
90.93
°
β angle
90.09
°
γ angle
89.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Er2Th)2
Dy
5.00 · 45.5%
Er
4.00 · 36.4%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-55.4992
eV
Raw total energy
-55.4992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2023-06-21 15:11:38.764678

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: agm005651701).

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 agm005651701
data_agm005651701
_cell_length_a     3.52072
_cell_length_b     11.16642
_cell_length_c     8.80540
_cell_angle_alpha  90.92515
_cell_angle_beta   90.09213
_cell_angle_gamma  89.33056
_cell_volume       346.10498
_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 0.74193 0.47848 0.81812 1.00000
  Dy2 Dy 0.25807 0.52152 0.18188 1.00000
  Dy3 Dy 0.76541 0.91220 0.64103 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.23459 0.08780 0.35897 1.00000
  Er1 Er 0.25026 0.20385 0.73167 1.00000
  Er2 Er 0.20811 0.73811 0.91583 1.00000
  Er3 Er 0.74974 0.79615 0.26833 1.00000
  Er4 Er 0.79189 0.26189 0.08417 1.00000
  Th1 Th 0.75315 0.36179 0.45603 1.00000
  Th2 Th 0.24685 0.63821 0.54397 1.00000
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