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La2CoSn4Pd3

Alexandria ALEX

Alex-ID: agm035936859 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
La2CoSn4Pd3
Alex-ID
agm035936859
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
223.05
ų
Cell a
4.6114
Å
Cell b
4.6114
Å
Cell c
10.4888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CoSn4Pd3
La
2.00 · 20.0%
Co
1.00 · 10.0%
Sn
4.00 · 40.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.7124
eV/atom
Corrected total energy
-55.6925
eV
Raw total energy
-55.6925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_122_spg99

Decomposition

La3(Sn3Pd2)2 La(SnPd)2 Co

Computed at

2025-01-20 15:58:26

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: agm035936859).

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 agm035936859
data_agm035936859
_cell_length_a     4.61140
_cell_length_b     4.61140
_cell_length_c     10.48883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.04556
_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 0.24868 1.00000
  La2 La 0.50000 0.50000 0.75390 1.00000
  Co1 Co 0.00000 0.00000 0.62211 1.00000
  Sn1 Sn 0.00000 0.00000 0.85965 1.00000
  Sn2 Sn 0.50000 0.50000 0.12573 1.00000
  Sn3 Sn 0.00000 0.50000 0.51159 1.00000
  Sn4 Sn 0.50000 0.00000 0.51159 1.00000
  Pd1 Pd 0.50000 0.50000 0.37480 1.00000
  Pd2 Pd 0.00000 0.50000 0.99601 1.00000
  Pd3 Pd 0.50000 0.00000 0.99601 1.00000
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