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HEAS Data Platform · Materials Science Database

Ba4AlZn2

Alexandria ALEX

Alex-ID: agm095968868 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba4AlZn2
Alex-ID
agm095968868
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
283.14
ų
Cell a
4.7518
Å
Cell b
5.1780
Å
Cell c
11.5074
Å
α angle
90.03
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AlZn2
Ba
4.00 · 57.1%
Al
1.00 · 14.3%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.0776
eV/atom
Corrected total energy
-14.5359
eV
Raw total energy
-14.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3643_spg10

Decomposition

Ba4Al5 Ba2Zn BaZn

Computed at

2025-04-10 14:03:14

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: agm095968868).

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 agm095968868
data_agm095968868
_cell_length_a     4.75178
_cell_length_b     5.17798
_cell_length_c     11.50743
_cell_angle_alpha  90.02931
_cell_angle_beta   89.99107
_cell_angle_gamma  89.99456
_cell_volume       283.13582
_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 0.85663 0.49975 0.84875 1.00000
  Ba2 Ba 0.85735 0.00046 0.33899 1.00000
  Ba3 Ba 0.35769 0.99910 0.63134 1.00000
  Ba4 Ba 0.35690 0.50031 0.15047 1.00000
  Al1 Al 0.35637 0.00005 0.95006 1.00000
  Zn1 Zn 0.85644 0.00015 0.04288 1.00000
  Zn2 Zn 0.85862 0.50017 0.53750 1.00000
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