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Dy2Th(GaNi)3

Alexandria ALEX

Alex-ID: agm034234499 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Dy2Th(GaNi)3
Alex-ID
agm034234499
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.36
ų
Cell a
7.0587
Å
Cell b
7.0587
Å
Cell c
3.7963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th(GaNi)3
Dy
2.00 · 22.2%
Th
1.00 · 11.1%
Ga
3.00 · 33.3%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6471
eV/atom
Corrected total energy
-48.8716
eV
Raw total energy
-48.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Dy2Th(GaNi)3

Computed at

2025-01-05 19:30:32

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: agm034234499).

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 agm034234499
data_agm034234499
_cell_length_a     7.05873
_cell_length_b     7.05873
_cell_length_c     3.79628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.04735
_cell_volume       165.36064
_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 0.58794 0.99797 0.50000 1.00000
  Dy2 Dy 0.99797 0.58794 0.50000 1.00000
  Th1 Th 0.41815 0.41815 0.50000 1.00000
  Ga1 Ga 0.76875 0.76875 0.00000 1.00000
  Ga2 Ga 0.24356 0.98907 0.00000 1.00000
  Ga3 Ga 0.98907 0.24356 0.00000 1.00000
  Ni1 Ni 0.65637 0.33246 0.00000 1.00000
  Ni2 Ni 0.33246 0.65637 0.00000 1.00000
  Ni3 Ni 0.00728 0.00728 0.50000 1.00000
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