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Ba4AlZn5

Alexandria ALEX

Alex-ID: agm006124451 · Space group: I4mm (#107)

Basic Information

Formula
Ba4AlZn5
Alex-ID
agm006124451
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
322.88
ų
Cell a
5.8119
Å
Cell b
7.9999
Å
Cell c
7.9999
Å
α angle
82.42
°
β angle
68.70
°
γ angle
68.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AlZn5
Ba
4.00 · 40.0%
Al
1.00 · 10.0%
Zn
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.1089
eV/atom
Corrected total energy
-18.9163
eV
Raw total energy
-18.9163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2573
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C5_159_spg107

Decomposition

Ba7Al10 BaZn2 BaZn

Computed at

2023-10-10 16:48:57

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: agm006124451).

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 agm006124451
data_agm006124451
_cell_length_a     5.81195
_cell_length_b     7.99993
_cell_length_c     7.99993
_cell_angle_alpha  82.41768
_cell_angle_beta   68.70009
_cell_angle_gamma  68.70007
_cell_volume       322.87781
_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 0.73250 0.71646 0.71646 1.00000
  Ba2 Ba 0.44896 0.28354 0.71646 1.00000
  Ba3 Ba 0.44896 0.71646 0.28354 1.00000
  Ba4 Ba 0.16542 0.28354 0.28354 1.00000
  Al1 Al 0.17689 0.00000 0.00000 1.00000
  Zn1 Zn 0.10998 0.68463 0.00000 1.00000
  Zn2 Zn 0.10998 1.00000 0.68463 1.00000
  Zn3 Zn 0.79461 0.00000 0.31537 1.00000
  Zn4 Zn 0.79462 0.31537 1.00000 1.00000
  Zn5 Zn 0.70777 0.00000 1.00000 1.00000
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