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Ba3CuAg3

Alexandria ALEX

Alex-ID: agm044954079 · Space group: Imm2 (#44)

Basic Information

Formula
Ba3CuAg3
Alex-ID
agm044954079
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
235.59
ų
Cell a
11.1477
Å
Cell b
11.1477
Å
Cell c
11.1477
Å
α angle
156.29
°
β angle
154.96
°
γ angle
34.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CuAg3
Ba
3.00 · 42.9%
Cu
1.00 · 14.3%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.1948
eV/atom
Corrected total energy
-19.8455
eV
Raw total energy
-19.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
4.4183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

Cu BaAg

Computed at

2025-06-22 15:03:02

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: agm044954079).

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 agm044954079
data_agm044954079
_cell_length_a     11.14771
_cell_length_b     11.14771
_cell_length_c     11.14771
_cell_angle_alpha  156.28665
_cell_angle_beta   154.95589
_cell_angle_gamma  34.75963
_cell_volume       235.58569
_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 0.17961 0.17961 0.00000 1.00000
  Ba2 Ba 0.81813 0.81813 0.00000 1.00000
  Ba3 Ba 0.50228 0.00228 0.50000 1.00000
  Cu1 Cu 0.06659 0.56659 0.50000 1.00000
  Ag1 Ag 0.36433 0.36433 0.00000 1.00000
  Ag2 Ag 0.62991 0.62991 0.00000 1.00000
  Ag3 Ag 0.94148 0.44148 0.50000 1.00000
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