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TbP2Pd3

Alexandria ALEX

Alex-ID: agm017391638 · Space group: C2/m (#12)

Basic Information

Formula
TbP2Pd3
Alex-ID
agm017391638
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.81
ų
Cell a
7.7716
Å
Cell b
7.7716
Å
Cell c
7.2595
Å
α angle
64.60
°
β angle
115.40
°
γ angle
149.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbP2Pd3
Tb
2.00 · 16.7%
P
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.8777
eV/atom
Corrected total energy
-72.5938
eV
Raw total energy
-72.5938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.4292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_409_spg12

Decomposition

P3Pd7 Tb7P12Pd17 P2Pd

Computed at

2025-04-15 07:49:43

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: agm017391638).

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 agm017391638
data_agm017391638
_cell_length_a     7.77165
_cell_length_b     7.77165
_cell_length_c     7.25954
_cell_angle_alpha  64.59637
_cell_angle_beta   115.40363
_cell_angle_gamma  149.41702
_cell_volume       199.80859
_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 0.84566 0.15434 0.93269 1.00000
  Tb2 Tb 0.15434 0.84566 0.06731 1.00000
  P1 P 0.48587 0.51413 0.83991 1.00000
  P2 P 0.51413 0.48587 0.16009 1.00000
  P3 P 0.80768 0.19232 0.28877 1.00000
  P4 P 0.19232 0.80768 0.71123 1.00000
  Pd1 Pd 0.31587 0.68413 0.59460 1.00000
  Pd2 Pd 0.95392 0.04608 0.64145 1.00000
  Pd3 Pd 0.60600 0.39400 0.70269 1.00000
  Pd4 Pd 0.39400 0.60600 0.29731 1.00000
  Pd5 Pd 0.04608 0.95392 0.35855 1.00000
  Pd6 Pd 0.68413 0.31587 0.40540 1.00000
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