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Dy4ErTh2

Alexandria ALEX

Alex-ID: agm003445809 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4ErTh2
Alex-ID
agm003445809
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
256.03
ų
Cell a
5.5308
Å
Cell b
5.5308
Å
Cell c
9.2383
Å
α angle
107.42
°
β angle
107.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ErTh2
Dy
4.00 · 57.1%
Er
1.00 · 14.3%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.8235
eV/atom
Formation energy
0.8133
eV/atom
Corrected total energy
-32.1294
eV
Raw total energy
-32.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1340
Total magnetisation
0.2040
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

Dy7Er2 Dy2Th Er2Th

Computed at

2022-02-17 06:23:13.786929

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: agm003445809).

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 agm003445809
data_agm003445809
_cell_length_a     5.53081
_cell_length_b     5.53081
_cell_length_c     9.23831
_cell_angle_alpha  107.41803
_cell_angle_beta   107.41803
_cell_angle_gamma  90.00000
_cell_volume       256.02736
_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 0.81823 0.81823 0.63646 1.00000
  Dy2 Dy 0.18177 0.18177 0.36354 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.61283 0.61283 0.22566 1.00000
  Th2 Th 0.38717 0.38717 0.77434 1.00000
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