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Ba6InGe2

Alexandria ALEX

Alex-ID: agm005694540 · Space group: Immm (#71)

Basic Information

Formula
Ba6InGe2
Alex-ID
agm005694540
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
789.09
ų
Cell a
10.0917
Å
Cell b
10.0917
Å
Cell c
10.0917
Å
α angle
107.12
°
β angle
108.60
°
γ angle
112.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6InGe2
Ba
12.00 · 66.7%
In
2.00 · 11.1%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.3783
eV/atom
Corrected total energy
-53.8903
eV
Raw total energy
-53.8903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
20.1093
Total magnetisation
2.7850
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ba2In Ba2Ge

Computed at

2023-07-07 07:32:03.263314

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: agm005694540).

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 agm005694540
data_agm005694540
_cell_length_a     10.09165
_cell_length_b     10.09165
_cell_length_c     10.09165
_cell_angle_alpha  107.12371
_cell_angle_beta   108.59941
_cell_angle_gamma  112.74401
_cell_volume       789.08982
_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 0.54564 0.71894 0.82670 1.00000
  Ba2 Ba 0.45436 0.28106 0.17330 1.00000
  Ba3 Ba 0.10776 0.28106 0.82670 1.00000
  Ba4 Ba 0.89224 0.71894 0.17330 1.00000
  Ba5 Ba 0.81180 0.75731 0.56911 1.00000
  Ba6 Ba 0.18820 0.24269 0.43089 1.00000
  Ba7 Ba 0.18820 0.75731 0.94550 1.00000
  Ba8 Ba 0.81180 0.24269 0.05450 1.00000
  Ba9 Ba 0.67510 0.33766 0.66255 1.00000
  Ba10 Ba 0.32490 0.66234 0.33745 1.00000
  Ba11 Ba 0.32490 0.98745 0.66255 1.00000
  Ba12 Ba 0.67510 0.01255 0.33745 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.39057 0.89057 1.00000
  Ge2 Ge 0.50000 0.60943 0.10943 1.00000
  Ge3 Ge 0.67867 0.00000 0.67867 1.00000
  Ge4 Ge 0.32133 1.00000 0.32133 1.00000
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