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LuPd8

Alexandria ALEX

Alex-ID: agm090358736 · Space group: I4/mmm (#139)

Basic Information

Formula
LuPd8
Alex-ID
agm090358736
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
144.95
ų
Cell a
6.3384
Å
Cell b
6.3384
Å
Cell c
6.3384
Å
α angle
95.74
°
β angle
95.74
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuPd8
Lu
1.00 · 11.1%
Pd
8.00 · 88.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4207
eV/atom
Corrected total energy
-49.8495
eV
Raw total energy
-49.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_129_spg139

Decomposition

LuPd8

Computed at

2025-03-23 06:30:47

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: agm090358736).

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 agm090358736
data_agm090358736
_cell_length_a     6.33837
_cell_length_b     6.33837
_cell_length_c     6.33837
_cell_angle_alpha  95.73976
_cell_angle_beta   95.73976
_cell_angle_gamma  143.12813
_cell_volume       144.95127
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.33481 0.33481 1.00000
  Pd2 Pd 0.00000 0.66519 0.66519 1.00000
  Pd3 Pd 0.66519 0.00000 0.66519 1.00000
  Pd4 Pd 0.33481 0.00000 0.33481 1.00000
  Pd5 Pd 0.66896 0.66896 0.33792 1.00000
  Pd6 Pd 0.33104 0.33104 0.66208 1.00000
  Pd7 Pd 0.33104 0.66896 0.00000 1.00000
  Pd8 Pd 0.66896 0.33104 0.00000 1.00000
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