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Dy4Er5Th2

Alexandria ALEX

Alex-ID: agm005651708 · Space group: P-1 (#2)

Basic Information

Formula
Dy4Er5Th2
Alex-ID
agm005651708
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
345.35
ų
Cell a
3.5205
Å
Cell b
11.1442
Å
Cell c
8.8043
Å
α angle
90.93
°
β angle
90.20
°
γ angle
89.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Er5Th2
Dy
4.00 · 36.4%
Er
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0649
eV/atom
Formation energy
0.0544
eV/atom
Corrected total energy
-55.4756
eV
Raw total energy
-55.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2023-06-21 14:36:28.355801

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: agm005651708).

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 agm005651708
data_agm005651708
_cell_length_a     3.52051
_cell_length_b     11.14423
_cell_length_c     8.80425
_cell_angle_alpha  90.93058
_cell_angle_beta   90.19633
_cell_angle_gamma  89.34468
_cell_volume       345.35002
_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 0.24951 0.20377 0.73098 1.00000
  Dy2 Dy 0.21284 0.73869 0.91480 1.00000
  Dy3 Dy 0.75049 0.79623 0.26902 1.00000
  Dy4 Dy 0.78716 0.26131 0.08520 1.00000
  Er1 Er 0.74419 0.47843 0.81953 1.00000
  Er2 Er 0.25581 0.52157 0.18047 1.00000
  Er3 Er 0.76590 0.91306 0.64085 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.23410 0.08694 0.35915 1.00000
  Th1 Th 0.75175 0.36270 0.45470 1.00000
  Th2 Th 0.24825 0.63730 0.54530 1.00000
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