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Lu2BiPd9

Alexandria ALEX

Alex-ID: agm078517643 · Space group: P4/mmm (#123)

Basic Information

Formula
Lu2BiPd9
Alex-ID
agm078517643
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
206.20
ų
Cell a
4.0951
Å
Cell b
4.0951
Å
Cell c
12.2962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2BiPd9
Lu
2.00 · 16.7%
Bi
1.00 · 8.3%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7105
eV/atom
Corrected total energy
-68.1845
eV
Raw total energy
-68.1845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Lu2BiPd9

Computed at

2025-01-10 01:19:28

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: agm078517643).

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 agm078517643
data_agm078517643
_cell_length_a     4.09506
_cell_length_b     4.09506
_cell_length_c     12.29619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.20147
_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 0.50000 0.50000 0.33818 1.00000
  Lu2 Lu 0.50000 0.50000 0.66182 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.16940 1.00000
  Pd2 Pd 0.50000 0.00000 0.83060 1.00000
  Pd3 Pd 0.00000 0.50000 0.16940 1.00000
  Pd4 Pd 0.00000 0.50000 0.83060 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.00000 0.50000 0.50000 1.00000
  Pd7 Pd 0.00000 0.00000 0.33201 1.00000
  Pd8 Pd 0.00000 0.00000 0.66799 1.00000
  Pd9 Pd 0.00000 0.00000 0.00000 1.00000
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