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Al4Cu4Sn3

Alexandria ALEX

Alex-ID: agm009845819 · Space group: P-1 (#2)

Basic Information

Formula
Al4Cu4Sn3
Alex-ID
agm009845819
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.01
ų
Cell a
5.4074
Å
Cell b
4.8004
Å
Cell c
9.2445
Å
α angle
72.86
°
β angle
64.76
°
γ angle
79.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Cu4Sn3
Al
4.00 · 36.4%
Cu
4.00 · 36.4%
Sn
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
0.0560
eV/atom
Corrected total energy
-43.0144
eV
Raw total energy
-43.0144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
3.6096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_207_spg2

Decomposition

AlCu Sn

Computed at

2024-06-24 11:53:52.811737

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: agm009845819).

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 agm009845819
data_agm009845819
_cell_length_a     5.40744
_cell_length_b     4.80037
_cell_length_c     9.24449
_cell_angle_alpha  72.85693
_cell_angle_beta   64.76329
_cell_angle_gamma  79.63783
_cell_volume       207.01015
_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
  Al1 Al 0.51488 0.55732 0.13178 1.00000
  Al2 Al 0.48512 0.44268 0.86822 1.00000
  Al3 Al 0.66887 0.87519 0.58192 1.00000
  Al4 Al 0.33113 0.12481 0.41808 1.00000
  Cu1 Cu 0.38377 0.07629 0.13879 1.00000
  Cu2 Cu 0.84932 0.31315 0.60963 1.00000
  Cu3 Cu 0.15068 0.68685 0.39037 1.00000
  Cu4 Cu 0.61623 0.92371 0.86121 1.00000
  Sn1 Sn 0.89112 0.36485 0.29052 1.00000
  Sn2 Sn 0.10888 0.63515 0.70948 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
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