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Tb2Ag4Pd3

Alexandria ALEX

Alex-ID: agm005654514 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ag4Pd3
Alex-ID
agm005654514
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.15
ų
Cell a
4.2289
Å
Cell b
5.4016
Å
Cell c
8.5140
Å
α angle
76.18
°
β angle
75.62
°
γ angle
66.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ag4Pd3
Tb
2.00 · 22.2%
Ag
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.4676
eV/atom
Corrected total energy
-40.4562
eV
Raw total energy
-40.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1029
eV
DOS at Fermi level
4.0870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Tb14Ag51 Tb2AgPd5 Ag

Computed at

2023-06-27 21:10:08.042481

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: agm005654514).

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 agm005654514
data_agm005654514
_cell_length_a     4.22888
_cell_length_b     5.40162
_cell_length_c     8.51399
_cell_angle_alpha  76.17795
_cell_angle_beta   75.62018
_cell_angle_gamma  66.95554
_cell_volume       171.15280
_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 0.33027 0.10440 0.23506 1.00000
  Tb2 Tb 0.66973 0.89560 0.76494 1.00000
  Ag1 Ag 0.66765 0.55410 0.11059 1.00000
  Ag2 Ag 0.00275 0.33345 0.66105 1.00000
  Ag3 Ag 0.99725 0.66655 0.33895 1.00000
  Ag4 Ag 0.33235 0.44590 0.88941 1.00000
  Pd1 Pd 0.34037 0.76428 0.55498 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.65963 0.23572 0.44502 1.00000
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