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Ba6Ge2N

Alexandria ALEX

Alex-ID: agm003484772 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba6Ge2N
Alex-ID
agm003484772
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
705.84
ų
Cell a
7.7093
Å
Cell b
8.2184
Å
Cell c
11.1405
Å
α angle
90.00
°
β angle
89.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ge2N
Ba
12.00 · 66.7%
Ge
4.00 · 22.2%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.4969
eV/atom
Corrected total energy
-66.3909
eV
Raw total energy
-66.3909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0874
eV
DOS at Fermi level
5.1503
Total magnetisation
1.8759
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ba2Ge Ba2N

Computed at

2022-03-10 09:53:39.510458

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: agm003484772).

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 agm003484772
data_agm003484772
_cell_length_a     7.70928
_cell_length_b     8.21840
_cell_length_c     11.14050
_cell_angle_alpha  90.00000
_cell_angle_beta   89.93286
_cell_angle_gamma  90.00000
_cell_volume       705.83893
_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 0.90029 0.96981 0.26378 1.00000
  Ba2 Ba 0.82284 0.70752 0.55130 1.00000
  Ba3 Ba 0.79118 0.67714 0.94532 1.00000
  Ba4 Ba 0.70882 0.17714 0.55468 1.00000
  Ba5 Ba 0.67716 0.20752 0.94870 1.00000
  Ba6 Ba 0.59971 0.46981 0.23622 1.00000
  Ba7 Ba 0.09971 0.03019 0.73622 1.00000
  Ba8 Ba 0.17716 0.29248 0.44870 1.00000
  Ba9 Ba 0.20882 0.32286 0.05468 1.00000
  Ba10 Ba 0.29118 0.82286 0.44532 1.00000
  Ba11 Ba 0.32284 0.79248 0.05130 1.00000
  Ba12 Ba 0.40029 0.53019 0.76378 1.00000
  Ge1 Ge 0.97680 0.42767 0.74670 1.00000
  Ge2 Ge 0.52320 0.92767 0.75330 1.00000
  Ge3 Ge 0.47680 0.07233 0.24670 1.00000
  Ge4 Ge 0.02320 0.57233 0.25330 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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