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Li4TmPd2

Alexandria ALEX

Alex-ID: agm005974331 · Space group: Cmmm (#65)

Basic Information

Formula
Li4TmPd2
Alex-ID
agm005974331
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
125.66
ų
Cell a
3.7931
Å
Cell b
3.7527
Å
Cell c
9.0254
Å
α angle
102.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4TmPd2
Li
4.00 · 57.1%
Tm
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.3996
eV/atom
Corrected total energy
-25.3098
eV
Raw total energy
-25.3098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_164_spg65

Decomposition

Li15Pd4 TmPd Li

Computed at

2023-10-13 18:03:55

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: agm005974331).

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 agm005974331
data_agm005974331
_cell_length_a     3.79311
_cell_length_b     3.75266
_cell_length_c     9.02537
_cell_angle_alpha  101.99904
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       125.66252
_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 0.50000 0.81796 0.63592 1.00000
  Li2 Li 0.00000 0.67633 0.35266 1.00000
  Li3 Li 0.50000 0.18204 0.36408 1.00000
  Li4 Li 0.00000 0.32367 0.64734 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.57667 0.15334 1.00000
  Pd2 Pd 0.50000 0.42333 0.84666 1.00000
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