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Ba(CuSn3)4

Alexandria ALEX

Alex-ID: agm003589879 · Space group: Im-3 (#204)

Basic Information

Formula
Ba(CuSn3)4
Alex-ID
agm003589879
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
428.91
ų
Cell a
8.2287
Å
Cell b
8.2287
Å
Cell c
8.2287
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CuSn3)4
Ba
1.00 · 5.9%
Cu
4.00 · 23.5%
Sn
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.0639
eV/atom
Corrected total energy
-67.6833
eV
Raw total energy
-67.6833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
10.8036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

BaCuSn3 Sn Cu

Computed at

2022-04-04 00:26:42.868762

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: agm003589879).

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 agm003589879
data_agm003589879
_cell_length_a     8.22870
_cell_length_b     8.22870
_cell_length_c     8.22870
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       428.91487
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.83607 0.34521 0.18128 1.00000
  Sn2 Sn 0.34521 0.50915 0.16393 1.00000
  Sn3 Sn 0.81872 0.16393 0.65479 1.00000
  Sn4 Sn 0.34521 0.18128 0.83607 1.00000
  Sn5 Sn 0.18128 0.83607 0.34521 1.00000
  Sn6 Sn 0.65479 0.49085 0.83607 1.00000
  Sn7 Sn 0.50915 0.16393 0.34521 1.00000
  Sn8 Sn 0.49085 0.83607 0.65479 1.00000
  Sn9 Sn 0.65479 0.81872 0.16393 1.00000
  Sn10 Sn 0.83607 0.65479 0.49085 1.00000
  Sn11 Sn 0.16393 0.34521 0.50915 1.00000
  Sn12 Sn 0.16393 0.65479 0.81872 1.00000
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