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Dy2Th2ZnGa4

Alexandria ALEX

Alex-ID: agm004568239 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy2Th2ZnGa4
Alex-ID
agm004568239
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.70
ų
Cell a
6.6152
Å
Cell b
6.6152
Å
Cell c
6.6152
Å
α angle
95.80
°
β angle
116.71
°
γ angle
116.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th2ZnGa4
Dy
2.00 · 22.2%
Th
2.00 · 22.2%
Zn
1.00 · 11.1%
Ga
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3137
eV/atom
Formation energy
-0.2505
eV/atom
Corrected total energy
-39.7020
eV
Raw total energy
-39.7020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
6.5945
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

DyZnGa DyGa ThGa

Computed at

2022-06-19 23:22:53.112836

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: agm004568239).

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 agm004568239
data_agm004568239
_cell_length_a     6.61522
_cell_length_b     6.61522
_cell_length_c     6.61522
_cell_angle_alpha  95.80116
_cell_angle_beta   116.70916
_cell_angle_gamma  116.70916
_cell_volume       213.69582
_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 0.00000 0.69011 0.69011 1.00000
  Dy2 Dy 1.00000 0.30989 0.30989 1.00000
  Th1 Th 0.50000 0.75000 0.25000 1.00000
  Th2 Th 0.50000 0.25000 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.75322 0.24678 1.00000
  Ga2 Ga 0.50645 0.75322 0.75322 1.00000
  Ga3 Ga 0.00000 0.24678 0.75322 1.00000
  Ga4 Ga 0.49355 0.24678 0.24678 1.00000
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