Navigation

HEAS Data Platform · Materials Science Database

Ba2ZnCu9

Alexandria ALEX

Alex-ID: agm003538121 · Space group: R-3m (#166)

Basic Information

Formula
Ba2ZnCu9
Alex-ID
agm003538121
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.46
ų
Cell a
5.2219
Å
Cell b
5.2219
Å
Cell c
9.3682
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnCu9
Ba
2.00 · 16.7%
Zn
1.00 · 8.3%
Cu
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
0.2182
eV/atom
Corrected total energy
-39.9445
eV
Raw total energy
-39.9445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Ba2ZnCu Cu

Computed at

2022-03-18 21:36:25.852140

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: agm003538121).

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 agm003538121
data_agm003538121
_cell_length_a     5.22191
_cell_length_b     5.22191
_cell_length_c     9.36819
_cell_angle_alpha  73.81711
_cell_angle_beta   73.81711
_cell_angle_gamma  60.00000
_cell_volume       209.46158
_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 0.86618 0.86618 0.40145 1.00000
  Ba2 Ba 0.13382 0.13382 0.59855 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66785 0.66785 0.99646 1.00000
  Cu2 Cu 0.33215 0.33215 0.00354 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.42860 0.42860 0.22020 1.00000
  Cu5 Cu 0.92260 0.42860 0.22020 1.00000
  Cu6 Cu 0.42860 0.92260 0.22020 1.00000
  Cu7 Cu 0.57140 0.57140 0.77980 1.00000
  Cu8 Cu 0.57140 0.07740 0.77980 1.00000
  Cu9 Cu 0.07740 0.57140 0.77980 1.00000
Get direct link