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Ba4Zn4Cu

Alexandria ALEX

Alex-ID: agm006040239 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Ba4Zn4Cu
Alex-ID
agm006040239
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
610.28
ų
Cell a
6.4201
Å
Cell b
9.7497
Å
Cell c
9.7497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Zn4Cu
Ba
8.00 · 44.4%
Zn
8.00 · 44.4%
Cu
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.0760
eV/atom
Corrected total energy
-35.2956
eV
Raw total energy
-35.2956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.9849
Total magnetisation
0.4077
μB

Additional Information

Prototype ID

AB4C4_331_spg137

Decomposition

BaZn Cu

Computed at

2023-08-10 22:39:55.532574

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: agm006040239).

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 agm006040239
data_agm006040239
_cell_length_a     6.42014
_cell_length_b     9.74971
_cell_length_c     9.74971
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       610.27829
_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 0.33411 0.49901 0.79121 1.00000
  Ba2 Ba 0.83411 0.70879 0.99901 1.00000
  Ba3 Ba 0.33411 0.50099 0.20879 1.00000
  Ba4 Ba 0.16589 0.00099 0.70879 1.00000
  Ba5 Ba 0.66589 0.79121 0.50099 1.00000
  Ba6 Ba 0.16589 0.99901 0.29121 1.00000
  Ba7 Ba 0.83411 0.29121 0.00099 1.00000
  Ba8 Ba 0.66589 0.20879 0.49901 1.00000
  Zn1 Zn 0.65244 0.99946 0.15222 1.00000
  Zn2 Zn 0.65244 0.00054 0.84778 1.00000
  Zn3 Zn 0.15244 0.65222 0.50054 1.00000
  Zn4 Zn 0.84756 0.49946 0.65222 1.00000
  Zn5 Zn 0.84756 0.50054 0.34778 1.00000
  Zn6 Zn 0.34756 0.15222 0.00054 1.00000
  Zn7 Zn 0.34756 0.84778 0.99946 1.00000
  Zn8 Zn 0.15244 0.34778 0.49946 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
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