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TbPd2

Alexandria ALEX

Alex-ID: agm013404601 · Space group: Cmcm (#63)

Basic Information

Formula
TbPd2
Alex-ID
agm013404601
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
121.22
ų
Cell a
8.9529
Å
Cell b
8.9529
Å
Cell c
3.8571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPd2
Tb
2.00 · 33.3%
Pd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
-0.7410
eV/atom
Corrected total energy
-34.4817
eV
Raw total energy
-34.4817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.1940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3086_spg71

Decomposition

Tb3Pd5 Tb10Pd21

Computed at

2024-06-24 11:24:40.867073

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: agm013404601).

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 agm013404601
data_agm013404601
_cell_length_a     8.95290
_cell_length_b     8.95290
_cell_length_c     3.85713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.91613
_cell_volume       121.21718
_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 0.87746 0.12254 0.25000 1.00000
  Tb2 Tb 0.12254 0.87746 0.75000 1.00000
  Pd1 Pd 0.44894 0.55106 0.75000 1.00000
  Pd2 Pd 0.55106 0.44894 0.25000 1.00000
  Pd3 Pd 0.28931 0.71069 0.75000 1.00000
  Pd4 Pd 0.71069 0.28931 0.25000 1.00000
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