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Ba2CuSn

Alexandria ALEX

Alex-ID: agm002823751 · Space group: I-42d (#122)

Basic Information

Formula
Ba2CuSn
Alex-ID
agm002823751
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
294.16
ų
Cell a
9.1075
Å
Cell b
9.1075
Å
Cell c
7.3519
Å
α angle
51.73
°
β angle
51.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuSn
Ba
4.00 · 50.0%
Cu
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4755
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-23.8607
eV
Raw total energy
-23.8607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ba2Sn Cu

Computed at

2016-03-17 00:56:05

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: agm002823751).

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 agm002823751
data_agm002823751
_cell_length_a     9.10753
_cell_length_b     9.10753
_cell_length_c     7.35186
_cell_angle_alpha  51.72745
_cell_angle_beta   51.72745
_cell_angle_gamma  90.00000
_cell_volume       294.15558
_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 0.58311 0.12500 0.25000 1.00000
  Ba2 Ba 0.16689 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.41689 0.75000 1.00000
  Ba4 Ba 0.87500 0.83311 0.75000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
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