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Tb3Dy3TcPd2

Alexandria ALEX

Alex-ID: agm034937051 · Space group: P-62m (#189)

Basic Information

Formula
Tb3Dy3TcPd2
Alex-ID
agm034937051
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
226.26
ų
Cell a
7.5247
Å
Cell b
7.5247
Å
Cell c
4.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy3TcPd2
Tb
3.00 · 33.3%
Dy
3.00 · 33.3%
Tc
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.4418
eV/atom
Corrected total energy
-52.4361
eV
Raw total energy
-52.4361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0713
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D3_30_spg189

Decomposition

TbDy2Tc Tb3Pd Tb3Tc DyPd

Computed at

2025-02-13 10:14:43

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: agm034937051).

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 agm034937051
data_agm034937051
_cell_length_a     7.52474
_cell_length_b     7.52474
_cell_length_c     4.61412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       226.25709
_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 0.40317 0.00000 0.50000 1.00000
  Tb2 Tb 0.59683 0.59683 0.50000 1.00000
  Tb3 Tb 0.00000 0.40317 0.50000 1.00000
  Dy1 Dy 0.00000 0.74456 0.00000 1.00000
  Dy2 Dy 0.25544 0.25544 0.00000 1.00000
  Dy3 Dy 0.74456 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66667 0.33333 0.00000 1.00000
  Pd2 Pd 0.33333 0.66667 0.00000 1.00000
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