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Tb2Dy2Ru

Alexandria ALEX

Alex-ID: agm003403752 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy2Ru
Alex-ID
agm003403752
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.04
ų
Cell a
7.3461
Å
Cell b
6.9782
Å
Cell c
7.8400
Å
α angle
73.55
°
β angle
57.45
°
γ angle
58.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Ru
Tb
4.00 · 40.0%
Dy
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.1643
eV/atom
Corrected total energy
-57.1394
eV
Raw total energy
-57.1394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
11.7376
Total magnetisation
0.0043
μB

Additional Information

Prototype ID

AB2C2_1374_spg12

Decomposition

TbDy2Ru Tb3Ru Tb5Dy

Computed at

2022-02-11 20:18:41.564480

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: agm003403752).

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 agm003403752
data_agm003403752
_cell_length_a     7.34611
_cell_length_b     6.97823
_cell_length_c     7.84001
_cell_angle_alpha  73.54754
_cell_angle_beta   57.44743
_cell_angle_gamma  58.24021
_cell_volume       288.03644
_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 0.82646 1.00000 0.40115 1.00000
  Tb2 Tb 0.64759 1.00000 0.09520 1.00000
  Tb3 Tb 0.35241 0.00000 0.90480 1.00000
  Tb4 Tb 0.17354 0.00000 0.59885 1.00000
  Dy1 Dy 0.57339 0.44787 0.75303 1.00000
  Dy2 Dy 0.42661 0.55213 0.24697 1.00000
  Dy3 Dy 0.02126 0.55213 0.75303 1.00000
  Dy4 Dy 0.97874 0.44787 0.24697 1.00000
  Ru1 Ru 0.12741 0.74518 1.00000 1.00000
  Ru2 Ru 0.87259 0.25482 0.00000 1.00000
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