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Ba2AlGeO

Alexandria ALEX

Alex-ID: agm005000494 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ba2AlGeO
Alex-ID
agm005000494
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
275.94
ų
Cell a
4.3047
Å
Cell b
7.0240
Å
Cell c
9.7203
Å
α angle
110.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AlGeO
Ba
4.00 · 40.0%
Al
2.00 · 20.0%
Ge
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-1.4140
eV/atom
Corrected total energy
-48.4737
eV
Raw total energy
-47.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
4.3578
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD2_1664_spg11

Decomposition

BaAl2O4 Ba3(AlGe)2 Ba2Ge

Computed at

2022-07-04 22:45:31.906691

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: agm005000494).

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 agm005000494
data_agm005000494
_cell_length_a     4.30468
_cell_length_b     7.02402
_cell_length_c     9.72025
_cell_angle_alpha  110.13776
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.93600
_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 0.79178 0.60054 1.00000
  Ba2 Ba 0.75000 0.78861 0.03746 1.00000
  Ba3 Ba 0.25000 0.20822 0.39946 1.00000
  Ba4 Ba 0.25000 0.21139 0.96254 1.00000
  Al1 Al 0.25000 0.53892 0.74933 1.00000
  Al2 Al 0.75000 0.46108 0.25067 1.00000
  Ge1 Ge 0.25000 0.66425 0.28622 1.00000
  Ge2 Ge 0.75000 0.33575 0.71378 1.00000
  O1 O 0.25000 0.80863 0.84943 1.00000
  O2 O 0.75000 0.19137 0.15057 1.00000
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