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Ba7Al4Ge9

Alexandria ALEX

Alex-ID: agm003226508 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Ba7Al4Ge9
Alex-ID
agm003226508
Elements
3
Sites
20
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
591.17
ų
Cell a
13.9820
Å
Cell b
13.6937
Å
Cell c
6.8009
Å
α angle
78.14
°
β angle
73.43
°
γ angle
28.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba7Al4Ge9
Ba
7.00 · 35.0%
Al
4.00 · 20.0%
Ge
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5168
eV/atom
Corrected total energy
-80.3327
eV
Raw total energy
-80.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
7.2969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C9_0_spg42

Decomposition

Ba7Al4Ge9

Computed at

2021-12-17 00:28:15.640758

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: agm003226508).

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 agm003226508
data_agm003226508
_cell_length_a     13.98205
_cell_length_b     13.69368
_cell_length_c     6.80089
_cell_angle_alpha  78.14270
_cell_angle_beta   73.43133
_cell_angle_gamma  28.42597
_cell_volume       591.17360
_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 0.37496 0.62504 0.62504 1.00000
  Ba2 Ba 0.38328 0.41139 0.16933 1.00000
  Ba3 Ba 0.45427 0.04573 0.04573 1.00000
  Ba4 Ba 0.83067 0.96400 0.61672 1.00000
  Ba5 Ba 0.58861 0.61672 0.96400 1.00000
  Ba6 Ba 0.95427 0.54573 0.54573 1.00000
  Ba7 Ba 0.03600 0.16933 0.41139 1.00000
  Al1 Al 0.41150 0.98964 0.58850 1.00000
  Al2 Al 0.01036 0.58850 0.98964 1.00000
  Al3 Al 0.94327 0.93564 0.05673 1.00000
  Al4 Al 0.06436 0.05673 0.93564 1.00000
  Ge1 Ge 0.29811 0.41358 0.70189 1.00000
  Ge2 Ge 0.89670 0.50852 0.10330 1.00000
  Ge3 Ge 0.79030 0.20970 0.82492 1.00000
  Ge4 Ge 0.80464 0.88371 0.19536 1.00000
  Ge5 Ge 0.11629 0.19536 0.88371 1.00000
  Ge6 Ge 0.17508 0.82492 0.20970 1.00000
  Ge7 Ge 0.76359 0.23641 0.23641 1.00000
  Ge8 Ge 0.58642 0.70189 0.41358 1.00000
  Ge9 Ge 0.49148 0.10330 0.50852 1.00000
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