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BaZn11Cu

Alexandria ALEX

Alex-ID: agm005698065 · Space group: C2/m (#12)

Basic Information

Formula
BaZn11Cu
Alex-ID
agm005698065
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.11
ų
Cell a
5.0448
Å
Cell b
7.0646
Å
Cell c
7.0908
Å
α angle
83.05
°
β angle
69.16
°
γ angle
70.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZn11Cu
Ba
1.00 · 7.7%
Zn
11.00 · 84.6%
Cu
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.0883
eV/atom
Corrected total energy
-21.2912
eV
Raw total energy
-21.2912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

BaZn9Cu2 Ba4Zn51 Zn8Cu5

Computed at

2023-06-29 15:06:13.442881

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: agm005698065).

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 agm005698065
data_agm005698065
_cell_length_a     5.04482
_cell_length_b     7.06463
_cell_length_c     7.09083
_cell_angle_alpha  83.05184
_cell_angle_beta   69.16191
_cell_angle_gamma  70.11908
_cell_volume       222.10907
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.26746 0.24359 0.23453 1.00000
  Zn2 Zn 0.73254 0.75641 0.76547 1.00000
  Zn3 Zn 0.49801 0.75641 0.23453 1.00000
  Zn4 Zn 0.50199 0.24359 0.76547 1.00000
  Zn5 Zn 0.35730 0.63912 0.64630 1.00000
  Zn6 Zn 0.64270 0.36088 0.35370 1.00000
  Zn7 Zn 0.99640 0.36088 0.64630 1.00000
  Zn8 Zn 0.00360 0.63912 0.35370 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.00000 0.50000 1.00000
  Zn11 Zn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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