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Tb(Y2Pd)4

Alexandria ALEX

Alex-ID: agm098100520 · Space group: Pm (#6)

Basic Information

Formula
Tb(Y2Pd)4
Alex-ID
agm098100520
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
352.32
ų
Cell a
3.7373
Å
Cell b
11.6300
Å
Cell c
9.8830
Å
α angle
55.10
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Y2Pd)4
Tb
1.00 · 7.7%
Y
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.4926
eV/atom
Corrected total energy
-83.5125
eV
Raw total energy
-83.5125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
16.0173
Total magnetisation
0.3199
μB

Additional Information

Prototype ID

AB4C8_288_spg12

Decomposition

TbYPd2 Y3Pd TbPd

Computed at

2025-06-19 21:25:43

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: agm098100520).

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 agm098100520
data_agm098100520
_cell_length_a     3.73732
_cell_length_b     11.62996
_cell_length_c     9.88305
_cell_angle_alpha  55.10300
_cell_angle_beta   90.00867
_cell_angle_gamma  90.01626
_cell_volume       352.32182
_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 0.65402 0.00660 0.17650 1.00000
  Y1 Y 0.65319 0.29303 0.17560 1.00000
  Y2 Y 0.65381 0.62729 0.08998 1.00000
  Y3 Y 0.65372 0.66712 0.68392 1.00000
  Y4 Y 0.65445 0.01426 0.58373 1.00000
  Y5 Y 0.15375 0.69983 0.34623 1.00000
  Y6 Y 0.15396 0.34033 0.45834 1.00000
  Y7 Y 0.15374 0.32394 0.83793 1.00000
  Y8 Y 0.15396 0.94596 0.92291 1.00000
  Pd1 Pd 0.65391 0.17352 0.75285 1.00000
  Pd2 Pd 0.15359 0.51025 0.97212 1.00000
  Pd3 Pd 0.65366 0.48346 0.55287 1.00000
  Pd4 Pd 0.15426 0.91441 0.44702 1.00000
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