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Tb3Y3Pd4

Alexandria ALEX

Alex-ID: agm005685238 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Y3Pd4
Alex-ID
agm005685238
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
243.09
ų
Cell a
3.9459
Å
Cell b
7.8488
Å
Cell c
7.8488
Å
α angle
90.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Y3Pd4
Tb
3.00 · 30.0%
Y
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.7211
eV/atom
Corrected total energy
-61.2685
eV
Raw total energy
-61.2685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.7253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Y3Pd TbPd

Computed at

2023-06-29 09:13:11.426033

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: agm005685238).

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 agm005685238
data_agm005685238
_cell_length_a     3.94593
_cell_length_b     7.84883
_cell_length_c     7.84883
_cell_angle_alpha  90.02501
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.08537
_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 0.50000 0.83532 0.16468 1.00000
  Tb2 Tb 0.50000 0.33468 0.33492 1.00000
  Tb3 Tb 0.50000 0.66508 0.66532 1.00000
  Y1 Y 0.00000 0.49961 0.00003 1.00000
  Y2 Y 0.00000 0.99997 0.50039 1.00000
  Y3 Y 0.50000 0.16558 0.83442 1.00000
  Pd1 Pd 0.00000 0.63155 0.36845 1.00000
  Pd2 Pd 0.00000 0.36924 0.63076 1.00000
  Pd3 Pd 0.00000 0.86795 0.86898 1.00000
  Pd4 Pd 0.00000 0.13102 0.13205 1.00000
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