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Ba(AlGe)2

Alexandria ALEX

Alex-ID: agm003225852 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ba(AlGe)2
Alex-ID
agm003225852
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
491.69
ų
Cell a
4.3308
Å
Cell b
10.2526
Å
Cell c
11.0737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(AlGe)2
Ba
4.00 · 20.0%
Al
8.00 · 40.0%
Ge
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3987
eV/atom
Corrected total energy
-82.5673
eV
Raw total energy
-82.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0975
eV
DOS at Fermi level
2.3126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_101_spg62

Decomposition

Ba(AlGe)2

Computed at

2021-12-07 15:49:28.026032

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: agm003225852).

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 agm003225852
data_agm003225852
_cell_length_a     4.33075
_cell_length_b     10.25256
_cell_length_c     11.07370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.68722
_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 0.75000 0.25217 0.67498 1.00000
  Ba2 Ba 0.75000 0.75217 0.82502 1.00000
  Ba3 Ba 0.25000 0.74783 0.32502 1.00000
  Ba4 Ba 0.25000 0.24783 0.17498 1.00000
  Al1 Al 0.25000 0.04262 0.88168 1.00000
  Al2 Al 0.75000 0.90057 0.54648 1.00000
  Al3 Al 0.75000 0.45738 0.38168 1.00000
  Al4 Al 0.75000 0.40057 0.95352 1.00000
  Al5 Al 0.25000 0.59943 0.04648 1.00000
  Al6 Al 0.25000 0.54262 0.61832 1.00000
  Al7 Al 0.75000 0.95738 0.11832 1.00000
  Al8 Al 0.25000 0.09943 0.45352 1.00000
  Ge1 Ge 0.25000 0.35384 0.45932 1.00000
  Ge2 Ge 0.75000 0.64616 0.54068 1.00000
  Ge3 Ge 0.25000 0.47373 0.84291 1.00000
  Ge4 Ge 0.75000 0.52627 0.15709 1.00000
  Ge5 Ge 0.75000 0.02627 0.34291 1.00000
  Ge6 Ge 0.25000 0.85384 0.04068 1.00000
  Ge7 Ge 0.25000 0.97373 0.65709 1.00000
  Ge8 Ge 0.75000 0.14616 0.95932 1.00000
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