Navigation

HEAS Data Platform · Materials Science Database

LaCu9Sn4

Alexandria ALEX

Alex-ID: agm005252935 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaCu9Sn4
Alex-ID
agm005252935
Elements
3
Sites
28
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
496.55
ų
Cell a
8.7835
Å
Cell b
8.7835
Å
Cell c
8.7835
Å
α angle
117.36
°
β angle
117.36
°
γ angle
94.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu9Sn4
La
2.00 · 7.1%
Cu
18.00 · 64.3%
Sn
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1827
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-116.2596
eV
Raw total energy
-116.2596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0829
eV
DOS at Fermi level
9.0908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_5_spg140

Decomposition

LaSn3 Sn Cu

Computed at

2023-05-11 06:24:11.540498

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: agm005252935).

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 agm005252935
data_agm005252935
_cell_length_a     8.78345
_cell_length_b     8.78345
_cell_length_c     8.78345
_cell_angle_alpha  117.35577
_cell_angle_beta   117.35577
_cell_angle_gamma  94.64440
_cell_volume       496.54589
_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 0.75000 0.75000 0.00000 1.00000
  La2 La 0.25000 0.25000 0.00000 1.00000
  Cu1 Cu 0.34972 0.84972 0.90183 1.00000
  Cu2 Cu 0.65028 0.15028 0.09817 1.00000
  Cu3 Cu 0.94789 0.44789 0.09817 1.00000
  Cu4 Cu 0.84972 0.94789 0.50000 1.00000
  Cu5 Cu 0.55211 0.65028 0.50000 1.00000
  Cu6 Cu 0.05211 0.55211 0.90183 1.00000
  Cu7 Cu 0.15028 0.05211 0.50000 1.00000
  Cu8 Cu 0.44789 0.34972 0.50000 1.00000
  Cu9 Cu 0.00000 0.50000 0.50000 1.00000
  Cu10 Cu 0.50000 0.00000 0.50000 1.00000
  Cu11 Cu 0.77988 0.27988 0.70371 1.00000
  Cu12 Cu 0.22012 0.72012 0.29629 1.00000
  Cu13 Cu 0.57616 0.07616 0.29629 1.00000
  Cu14 Cu 0.27988 0.57616 0.50000 1.00000
  Cu15 Cu 0.92384 0.22012 0.50000 1.00000
  Cu16 Cu 0.42384 0.92384 0.70371 1.00000
  Cu17 Cu 0.72012 0.42384 0.50000 1.00000
  Cu18 Cu 0.07616 0.77988 0.50000 1.00000
  Sn1 Sn 0.72047 0.53571 0.25619 1.00000
  Sn2 Sn 0.27953 0.46429 0.74381 1.00000
  Sn3 Sn 0.53571 0.27953 0.81524 1.00000
  Sn4 Sn 0.22047 0.96429 0.18476 1.00000
  Sn5 Sn 0.46429 0.72047 0.18476 1.00000
  Sn6 Sn 0.77953 0.03571 0.81524 1.00000
  Sn7 Sn 0.03571 0.22047 0.25619 1.00000
  Sn8 Sn 0.96429 0.77953 0.74381 1.00000
Get direct link