Navigation

HEAS Data Platform · Materials Science Database

Li4TbPd7

Alexandria ALEX

Alex-ID: agm003667592 · Space group: C2/m (#12)

Basic Information

Formula
Li4TbPd7
Alex-ID
agm003667592
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.78
ų
Cell a
4.9891
Å
Cell b
8.2974
Å
Cell c
5.7190
Å
α angle
79.34
°
β angle
64.14
°
γ angle
72.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TbPd7
Li
4.00 · 33.3%
Tb
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3264
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-51.8295
eV
Raw total energy
-51.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

TbPd3 LiPd

Computed at

2022-04-20 09:59:06.129112

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: agm003667592).

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 agm003667592
data_agm003667592
_cell_length_a     4.98913
_cell_length_b     8.29741
_cell_length_c     5.71896
_cell_angle_alpha  79.34258
_cell_angle_beta   64.13882
_cell_angle_gamma  72.50371
_cell_volume       202.78204
_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
  Li1 Li 0.58045 0.23611 0.60298 1.00000
  Li2 Li 0.41955 0.76389 0.39702 1.00000
  Li3 Li 0.72597 0.67693 0.87114 1.00000
  Li4 Li 0.27403 0.32307 0.12886 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.78333 0.91673 0.51660 1.00000
  Pd2 Pd 0.21667 0.08327 0.48340 1.00000
  Pd3 Pd 0.04666 0.62412 0.28255 1.00000
  Pd4 Pd 0.95334 0.37588 0.71745 1.00000
  Pd5 Pd 0.34550 0.54685 0.76216 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.65450 0.45315 0.23784 1.00000
Get direct link