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BaCuSi

Alexandria ALEX

Alex-ID: agm014237490 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaCuSi
Alex-ID
agm014237490
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.82
ų
Cell a
6.6552
Å
Cell b
6.6552
Å
Cell c
6.1642
Å
α angle
75.48
°
β angle
104.52
°
γ angle
143.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCuSi
Ba
2.00 · 33.3%
Cu
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.2793
eV/atom
Corrected total energy
-24.6874
eV
Raw total energy
-24.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
4.1804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_628_spg12

Decomposition

BaCu2Si BaSi

Computed at

2025-04-14 00:21:13

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: agm014237490).

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 agm014237490
data_agm014237490
_cell_length_a     6.65520
_cell_length_b     6.65520
_cell_length_c     6.16418
_cell_angle_alpha  75.48126
_cell_angle_beta   104.51874
_cell_angle_gamma  143.72304
_cell_volume       155.82145
_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 0.09691 0.90309 0.30576 1.00000
  Ba2 Ba 0.90309 0.09691 0.69424 1.00000
  Cu1 Cu 0.78646 0.21354 0.11336 1.00000
  Cu2 Cu 0.21354 0.78646 0.88664 1.00000
  Si1 Si 0.36856 0.63144 0.21235 1.00000
  Si2 Si 0.63144 0.36856 0.78765 1.00000
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