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TbDy2NiRu2

Alexandria ALEX

Alex-ID: agm050976101 · Space group: P-3m1 (#164)

Basic Information

Formula
TbDy2NiRu2
Alex-ID
agm050976101
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
117.80
ų
Cell a
4.8135
Å
Cell b
4.8135
Å
Cell c
5.8709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2NiRu2
Tb
1.00 · 16.7%
Dy
2.00 · 33.3%
Ni
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.3672
eV/atom
Corrected total energy
-40.3788
eV
Raw total energy
-40.3788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_308_spg164

Decomposition

TbNi Tb5Ru3 Tb2NiRu3 Dy3NiRu2

Computed at

2025-04-15 20:26:31

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: agm050976101).

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 agm050976101
data_agm050976101
_cell_length_a     4.81350
_cell_length_b     4.81350
_cell_length_c     5.87085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       117.80229
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33333 0.66667 0.16598 1.00000
  Dy2 Dy 0.66667 0.33333 0.83402 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.66801 1.00000
  Ru2 Ru 0.66667 0.33333 0.33199 1.00000
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