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LiTm4Pd3

Alexandria ALEX

Alex-ID: agm005955949 · Space group: I4/mmm (#139)

Basic Information

Formula
LiTm4Pd3
Alex-ID
agm005955949
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
169.11
ų
Cell a
4.9446
Å
Cell b
4.9446
Å
Cell c
7.7521
Å
α angle
108.64
°
β angle
108.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTm4Pd3
Tm
4.00 · 50.0%
Pd
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.7090
eV/atom
Corrected total energy
-41.0502
eV
Raw total energy
-41.0502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Tm2Pd TmPd Li

Computed at

2023-10-20 01:22:09

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: agm005955949).

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 agm005955949
data_agm005955949
_cell_length_a     4.94456
_cell_length_b     4.94456
_cell_length_c     7.75212
_cell_angle_alpha  108.63975
_cell_angle_beta   108.59741
_cell_angle_gamma  89.99999
_cell_volume       169.10995
_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
  Tm1 Tm 0.37216 0.37215 0.74432 1.00000
  Tm2 Tm 0.62784 0.62785 0.25568 1.00000
  Tm3 Tm 0.12785 0.12771 0.25569 1.00000
  Tm4 Tm 0.87215 0.87229 0.74431 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.73759 0.23786 0.47518 1.00000
  Pd3 Pd 0.26241 0.76214 0.52482 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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