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La(SbPd3)2

Alexandria ALEX

Alex-ID: agm005658084 · Space group: C2/m (#12)

Basic Information

Formula
La(SbPd3)2
Alex-ID
agm005658084
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.87
ų
Cell a
5.4424
Å
Cell b
5.9242
Å
Cell c
5.9242
Å
α angle
70.93
°
β angle
82.00
°
γ angle
82.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SbPd3)2
La
1.00 · 11.1%
Sb
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1715
eV/atom
Formation energy
-0.4997
eV/atom
Corrected total energy
-48.8267
eV
Raw total energy
-48.8267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_653_spg12

Decomposition

La2(SbPd3)3 La8SbPd24 Sb3Pd8

Computed at

2023-07-12 21:57:54.088271

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: agm005658084).

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 agm005658084
data_agm005658084
_cell_length_a     5.44243
_cell_length_b     5.92422
_cell_length_c     5.92420
_cell_angle_alpha  70.92772
_cell_angle_beta   81.99547
_cell_angle_gamma  81.99539
_cell_volume       177.86612
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.19310 0.61271 0.61271 1.00000
  Sb2 Sb 0.80690 0.38729 0.38729 1.00000
  Pd1 Pd 0.24305 0.07919 0.48403 1.00000
  Pd2 Pd 0.75695 0.92081 0.51597 1.00000
  Pd3 Pd 0.75695 0.51597 0.92081 1.00000
  Pd4 Pd 0.50000 0.79394 0.20606 1.00000
  Pd5 Pd 0.50000 0.20606 0.79394 1.00000
  Pd6 Pd 0.24305 0.48403 0.07919 1.00000
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