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Ba4Cu2Sn

Alexandria ALEX

Alex-ID: agm096187520 · Space group: P2/m (#10)

Basic Information

Formula
Ba4Cu2Sn
Alex-ID
agm096187520
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
281.50
ų
Cell a
5.3351
Å
Cell b
5.4503
Å
Cell c
9.6879
Å
α angle
90.21
°
β angle
92.15
°
γ angle
89.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Cu2Sn
Ba
4.00 · 57.1%
Cu
2.00 · 28.6%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2379
eV/atom
Formation energy
-0.0457
eV/atom
Corrected total energy
-20.3336
eV
Raw total energy
-20.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
6.9811
Total magnetisation
1.4530
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

BaCu Ba2Sn

Computed at

2025-04-10 17:41:17

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: agm096187520).

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 agm096187520
data_agm096187520
_cell_length_a     5.33512
_cell_length_b     5.45029
_cell_length_c     9.68787
_cell_angle_alpha  90.20815
_cell_angle_beta   92.15064
_cell_angle_gamma  89.82158
_cell_volume       281.50159
_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 0.76953 0.49830 0.81913 1.00000
  Ba2 Ba 0.74958 0.00323 0.34293 1.00000
  Ba3 Ba 0.25092 0.99667 0.65636 1.00000
  Ba4 Ba 0.23223 0.50184 0.18152 1.00000
  Cu1 Cu 0.99945 0.00002 0.00052 1.00000
  Cu2 Cu 0.99898 0.49980 0.49991 1.00000
  Sn1 Sn 0.49930 0.00014 0.99964 1.00000
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