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BaAl3Zn

Alexandria ALEX

Alex-ID: agm070535675 · Space group: I4mm (#107)

Basic Information

Formula
BaAl3Zn
Alex-ID
agm070535675
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
114.81
ų
Cell a
4.4581
Å
Cell b
4.4581
Å
Cell c
6.5834
Å
α angle
70.16
°
β angle
109.84
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl3Zn
Ba
1.00 · 20.0%
Al
3.00 · 60.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2480
eV/atom
Corrected total energy
-15.6775
eV
Raw total energy
-15.6775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_181_spg107

Decomposition

BaAl3Zn

Computed at

2024-12-30 20:40:43

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: agm070535675).

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 agm070535675
data_agm070535675
_cell_length_a     4.45807
_cell_length_b     4.45807
_cell_length_c     6.58344
_cell_angle_alpha  70.16416
_cell_angle_beta   109.83584
_cell_angle_gamma  90.04547
_cell_volume       114.80559
_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 0.00053 0.99947 0.00067 1.00000
  Al1 Al 0.24828 0.25238 0.49562 1.00000
  Al2 Al 0.74762 0.75172 0.49562 1.00000
  Al3 Al 0.38594 0.61406 0.77140 1.00000
  Zn1 Zn 0.61811 0.38189 0.23641 1.00000
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