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Tb(PPd3)4

Alexandria ALEX

Alex-ID: agm003590933 · Space group: Im-3 (#204)

Basic Information

Formula
Tb(PPd3)4
Alex-ID
agm003590933
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
290.07
ų
Cell a
7.2229
Å
Cell b
7.2229
Å
Cell c
7.2229
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PPd3)4
Tb
1.00 · 5.9%
P
4.00 · 23.5%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.4616
eV/atom
Corrected total energy
-96.4323
eV
Raw total energy
-96.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Tb2(P2Pd7)3 Tb7P12Pd17 PPd3

Computed at

2022-04-04 02:02:03.000907

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: agm003590933).

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 agm003590933
data_agm003590933
_cell_length_a     7.22286
_cell_length_b     7.22286
_cell_length_c     7.22286
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       290.07211
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.00000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  P4 P 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.82987 0.33414 0.16401 1.00000
  Pd2 Pd 0.33414 0.50427 0.17013 1.00000
  Pd3 Pd 0.83599 0.17013 0.66586 1.00000
  Pd4 Pd 0.33414 0.16401 0.82987 1.00000
  Pd5 Pd 0.16401 0.82987 0.33414 1.00000
  Pd6 Pd 0.66586 0.49573 0.82987 1.00000
  Pd7 Pd 0.50427 0.17013 0.33414 1.00000
  Pd8 Pd 0.49573 0.82987 0.66586 1.00000
  Pd9 Pd 0.66586 0.83599 0.17013 1.00000
  Pd10 Pd 0.82987 0.66586 0.49573 1.00000
  Pd11 Pd 0.17013 0.33414 0.50427 1.00000
  Pd12 Pd 0.17013 0.66586 0.83599 1.00000
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