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TbY2Pd3

Alexandria ALEX

Alex-ID: agm005709623 · Space group: Cmmm (#65)

Basic Information

Formula
TbY2Pd3
Alex-ID
agm005709623
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
261.35
ų
Cell a
3.4469
Å
Cell b
5.0276
Å
Cell c
15.0811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2Pd3
Tb
2.00 · 16.7%
Y
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.8756
eV/atom
Corrected total energy
-76.7810
eV
Raw total energy
-76.7810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5807
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_855_spg65

Decomposition

TbYPd2 TbY3Pd4

Computed at

2023-08-25 08:21:54.107978

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: agm005709623).

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 agm005709623
data_agm005709623
_cell_length_a     3.44690
_cell_length_b     5.02758
_cell_length_c     15.08108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.34871
_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 0.00044 0.50000 0.50000 1.00000
  Tb2 Tb 0.99956 0.00000 0.00000 1.00000
  Y1 Y 0.00032 0.00000 0.66710 1.00000
  Y2 Y 0.00032 0.00000 0.33290 1.00000
  Y3 Y 0.99968 0.50000 0.16710 1.00000
  Y4 Y 0.99968 0.50000 0.83290 1.00000
  Pd1 Pd 0.50016 0.50000 0.66597 1.00000
  Pd2 Pd 0.50064 0.00000 0.50000 1.00000
  Pd3 Pd 0.50016 0.50000 0.33403 1.00000
  Pd4 Pd 0.49984 0.00000 0.16597 1.00000
  Pd5 Pd 0.49936 0.50000 0.00000 1.00000
  Pd6 Pd 0.49984 0.00000 0.83403 1.00000
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