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Tb2Dy(TmPd)2

Alexandria ALEX

Alex-ID: agm017944741 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy(TmPd)2
Alex-ID
agm017944741
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.03
ų
Cell a
6.4453
Å
Cell b
6.4453
Å
Cell c
9.0915
Å
α angle
64.03
°
β angle
115.97
°
γ angle
146.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(TmPd)2
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%
Tm
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-36.9554
eV
Raw total energy
-36.9554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6335
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_69_spg12

Decomposition

Tb5Dy DyTmPd TmPd

Computed at

2025-05-07 19:41:30

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: agm017944741).

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 agm017944741
data_agm017944741
_cell_length_a     6.44528
_cell_length_b     6.44528
_cell_length_c     9.09149
_cell_angle_alpha  64.03240
_cell_angle_beta   115.96760
_cell_angle_gamma  146.78281
_cell_volume       184.03499
_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 0.34299 0.65701 0.18808 1.00000
  Tb2 Tb 0.65701 0.34299 0.81192 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.11387 0.88613 0.44039 1.00000
  Tm2 Tm 0.88613 0.11387 0.55961 1.00000
  Pd1 Pd 0.67068 0.32932 0.24140 1.00000
  Pd2 Pd 0.32932 0.67068 0.75860 1.00000
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