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Tb3(DyPd)2

Alexandria ALEX

Alex-ID: agm009464577 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(DyPd)2
Alex-ID
agm009464577
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.56
ų
Cell a
6.4774
Å
Cell b
6.4774
Å
Cell c
9.1098
Å
α angle
64.40
°
β angle
64.40
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(DyPd)2
Tb
3.00 · 42.9%
Dy
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.5182
eV/atom
Corrected total energy
-37.1173
eV
Raw total energy
-37.1173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_217_spg2

Decomposition

TbDy2Pd DyPd Tb3Pd

Computed at

2024-03-17 21:30:19.520949

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: agm009464577).

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 agm009464577
data_agm009464577
_cell_length_a     6.47741
_cell_length_b     6.47741
_cell_length_c     9.10980
_cell_angle_alpha  64.39780
_cell_angle_beta   64.39780
_cell_angle_gamma  33.35499
_cell_volume       187.55629
_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 0.00000 1.00000
  Tb2 Tb 0.34261 0.34261 0.81263 1.00000
  Tb3 Tb 0.65739 0.65739 0.18737 1.00000
  Dy1 Dy 0.88619 0.88619 0.44026 1.00000
  Dy2 Dy 0.11381 0.11381 0.55974 1.00000
  Pd1 Pd 0.32952 0.32952 0.23758 1.00000
  Pd2 Pd 0.67048 0.67048 0.76242 1.00000
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