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LaBi3Pd2

Alexandria ALEX

Alex-ID: agm040276496 · Space group: Pmc2_1 (#26)

Basic Information

Formula
LaBi3Pd2
Alex-ID
agm040276496
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
310.33
ų
Cell a
4.7126
Å
Cell b
7.6392
Å
Cell c
8.6201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBi3Pd2
La
2.00 · 16.7%
Bi
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-0.5325
eV/atom
Corrected total energy
-60.3020
eV
Raw total energy
-60.3020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1135
eV
DOS at Fermi level
5.8682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1323_spg36

Decomposition

Bi2Pd LaBiPd

Computed at

2025-04-14 05:11:37

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: agm040276496).

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 agm040276496
data_agm040276496
_cell_length_a     4.71262
_cell_length_b     7.63919
_cell_length_c     8.62007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.32774
_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
  La1 La 0.50000 0.51509 0.93794 1.00000
  La2 La 0.50000 0.01509 0.06206 1.00000
  Bi1 Bi 0.00000 0.48712 0.60888 1.00000
  Bi2 Bi 0.00000 0.98712 0.39112 1.00000
  Bi3 Bi 0.50000 0.66721 0.33803 1.00000
  Bi4 Bi 0.50000 0.16721 0.66197 1.00000
  Bi5 Bi 0.00000 0.34348 0.17047 1.00000
  Bi6 Bi 0.00000 0.84348 0.82953 1.00000
  Pd1 Pd 0.50000 0.75595 0.66517 1.00000
  Pd2 Pd 0.50000 0.25595 0.33483 1.00000
  Pd3 Pd 0.00000 0.23102 0.85573 1.00000
  Pd4 Pd 0.00000 0.73102 0.14427 1.00000
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