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BaAlZn

Alexandria ALEX

Alex-ID: agm005606901 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaAlZn
Alex-ID
agm005606901
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
191.91
ų
Cell a
4.3421
Å
Cell b
4.3673
Å
Cell c
10.3505
Å
α angle
90.00
°
β angle
102.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAlZn
Ba
2.00 · 33.3%
Al
2.00 · 33.3%
Zn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.2007
eV/atom
Corrected total energy
-15.0973
eV
Raw total energy
-15.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.8305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3119_spg11

Decomposition

Ba(AlZn)2 BaZn2 Ba7Al10

Computed at

2023-06-16 21:14:28.846921

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: agm005606901).

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 agm005606901
data_agm005606901
_cell_length_a     4.34210
_cell_length_b     4.36731
_cell_length_c     10.35051
_cell_angle_alpha  90.00000
_cell_angle_beta   102.10787
_cell_angle_gamma  90.00000
_cell_volume       191.91353
_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 0.89386 0.25000 0.78772 1.00000
  Ba2 Ba 0.10614 0.75000 0.21228 1.00000
  Al1 Al 0.25015 0.25000 0.50030 1.00000
  Al2 Al 0.74985 0.75000 0.49970 1.00000
  Zn1 Zn 0.67647 0.25000 0.35294 1.00000
  Zn2 Zn 0.32353 0.75000 0.64706 1.00000
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