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Dy4Th2Zn

Alexandria ALEX

Alex-ID: agm017357576 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4Th2Zn
Alex-ID
agm017357576
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.09
ų
Cell a
16.3234
Å
Cell b
16.3234
Å
Cell c
16.3234
Å
α angle
167.49
°
β angle
167.49
°
γ angle
17.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Th2Zn
Dy
4.00 · 57.1%
Th
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.0830
eV/atom
Corrected total energy
-35.1190
eV
Raw total energy
-35.1190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
9.2473
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

Dy2Zn DyTh

Computed at

2025-06-30 19:48:20

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: agm017357576).

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 agm017357576
data_agm017357576
_cell_length_a     16.32336
_cell_length_b     16.32336
_cell_length_c     16.32336
_cell_angle_alpha  167.48903
_cell_angle_beta   167.48903
_cell_angle_gamma  17.72870
_cell_volume       204.08955
_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 0.05687 0.05687 0.00000 1.00000
  Dy2 Dy 0.94313 0.94313 0.00000 1.00000
  Dy3 Dy 0.20865 0.20865 0.00000 1.00000
  Dy4 Dy 0.79135 0.79135 0.00000 1.00000
  Th1 Th 0.36714 0.36714 0.00000 1.00000
  Th2 Th 0.63286 0.63286 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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