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Ba3Ga2Ge7

Alexandria ALEX

Alex-ID: agm024472840 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Ga2Ge7
Alex-ID
agm024472840
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.47
ų
Cell a
9.6965
Å
Cell b
9.6965
Å
Cell c
9.6965
Å
α angle
37.53
°
β angle
37.53
°
γ angle
37.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ga2Ge7
Ba
3.00 · 25.0%
Ga
2.00 · 16.7%
Ge
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
-0.2682
eV/atom
Corrected total energy
-47.3665
eV
Raw total energy
-47.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
5.4753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_62_spg12

Decomposition

Ba(GaGe)2 BaGe2 Ge

Computed at

2025-05-16 07:37:22

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: agm024472840).

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 agm024472840
data_agm024472840
_cell_length_a     9.69652
_cell_length_b     9.69652
_cell_length_c     9.69652
_cell_angle_alpha  37.53241
_cell_angle_beta   37.53241
_cell_angle_gamma  37.53241
_cell_volume       303.46940
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.85996 0.85996 0.85996 1.00000
  Ba3 Ba 0.14004 0.14004 0.14004 1.00000
  Ga1 Ga 0.65352 0.65352 0.65352 1.00000
  Ga2 Ga 0.34648 0.34648 0.34648 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.95753 0.40228 0.40228 1.00000
  Ge3 Ge 0.40228 0.95753 0.40228 1.00000
  Ge4 Ge 0.40228 0.40228 0.95753 1.00000
  Ge5 Ge 0.04247 0.59772 0.59772 1.00000
  Ge6 Ge 0.59772 0.59772 0.04247 1.00000
  Ge7 Ge 0.59772 0.04247 0.59772 1.00000
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