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Ba2Zn3Cu

Alexandria ALEX

Alex-ID: agm017359803 · Space group: Cm (#8)

Basic Information

Formula
Ba2Zn3Cu
Alex-ID
agm017359803
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
162.77
ų
Cell a
6.3582
Å
Cell b
6.3582
Å
Cell c
7.4966
Å
α angle
58.67
°
β angle
121.33
°
γ angle
139.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Zn3Cu
Ba
2.00 · 33.3%
Zn
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.1304
eV/atom
Corrected total energy
-12.6225
eV
Raw total energy
-12.6225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_139_spg8

Decomposition

BaZn BaZn3Cu2

Computed at

2025-04-13 15:59:21

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: agm017359803).

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 agm017359803
data_agm017359803
_cell_length_a     6.35817
_cell_length_b     6.35817
_cell_length_c     7.49655
_cell_angle_alpha  58.66891
_cell_angle_beta   121.33109
_cell_angle_gamma  139.83695
_cell_volume       162.77194
_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 0.57810 0.42190 0.30890 1.00000
  Ba2 Ba 0.43041 0.56959 0.71056 1.00000
  Zn1 Zn 0.86371 0.13629 0.30442 1.00000
  Zn2 Zn 0.76283 0.23717 0.88975 1.00000
  Zn3 Zn 0.22958 0.77042 0.09233 1.00000
  Cu1 Cu 0.13542 0.86458 0.69405 1.00000
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