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Ba8ZnCu4

Alexandria ALEX

Alex-ID: agm097447451 · Space group: Cm (#8)

Basic Information

Formula
Ba8ZnCu4
Alex-ID
agm097447451
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
514.00
ų
Cell a
4.5486
Å
Cell b
11.1606
Å
Cell c
11.3427
Å
α angle
66.15
°
β angle
78.52
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8ZnCu4
Ba
8.00 · 61.5%
Zn
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
0.0437
eV/atom
Corrected total energy
-32.7313
eV
Raw total energy
-32.7313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
14.0011
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB4C8_1664_spg8

Decomposition

Ba2Zn Ba BaCu

Computed at

2025-06-21 08:13:45

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: agm097447451).

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 agm097447451
data_agm097447451
_cell_length_a     4.54863
_cell_length_b     11.16059
_cell_length_c     11.34265
_cell_angle_alpha  66.15338
_cell_angle_beta   78.51651
_cell_angle_gamma  90.03053
_cell_volume       514.00229
_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 0.37301 0.37624 0.02574 1.00000
  Ba2 Ba 0.26695 0.69033 0.23455 1.00000
  Ba3 Ba 0.58842 0.68180 0.59181 1.00000
  Ba4 Ba 0.53229 0.00953 0.70633 1.00000
  Ba5 Ba 0.75787 0.02566 0.25221 1.00000
  Ba6 Ba 0.18441 0.28259 0.39853 1.00000
  Ba7 Ba 0.01422 0.31146 0.74260 1.00000
  Ba8 Ba 0.92977 0.70667 0.91193 1.00000
  Zn1 Zn 0.38980 0.06683 0.98814 1.00000
  Cu1 Cu 0.90181 0.98432 0.96438 1.00000
  Cu2 Cu 0.77859 0.47311 0.21072 1.00000
  Cu3 Cu 0.65909 0.46476 0.44990 1.00000
  Cu4 Cu 0.12376 0.92671 0.52317 1.00000
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