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Ba8GeN4

Alexandria ALEX

Alex-ID: agm097306646 · Space group: Cm (#8)

Basic Information

Formula
Ba8GeN4
Alex-ID
agm097306646
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
432.42
ų
Cell a
4.0644
Å
Cell b
12.0365
Å
Cell c
10.5783
Å
α angle
58.71
°
β angle
101.12
°
γ angle
99.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8GeN4
Ba
8.00 · 61.5%
Ge
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.4584
eV/atom
Corrected total energy
-57.7679
eV
Raw total energy
-57.7679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.1042
Total magnetisation
0.7340
μB

Additional Information

Prototype ID

AB4C8_776_spg1

Decomposition

Ba2Ge Ba3(GeN)2 Ba2N

Computed at

2025-06-22 10:08:46

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: agm097306646).

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 agm097306646
data_agm097306646
_cell_length_a     4.06437
_cell_length_b     12.03653
_cell_length_c     10.57825
_cell_angle_alpha  58.70532
_cell_angle_beta   101.11977
_cell_angle_gamma  99.75915
_cell_volume       432.41779
_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 0.75387 0.29584 0.13405 1.00000
  Ba2 Ba 0.00247 0.67823 0.24920 1.00000
  Ba3 Ba 0.62520 0.55261 0.62101 1.00000
  Ba4 Ba 0.83212 0.03146 0.55288 1.00000
  Ba5 Ba 0.15281 0.98554 0.24327 1.00000
  Ba6 Ba 0.42538 0.38036 0.39168 1.00000
  Ba7 Ba 0.05429 0.21520 0.81702 1.00000
  Ba8 Ba 0.34091 0.65731 0.95017 1.00000
  Ge1 Ge 0.51238 0.95675 0.99237 1.00000
  N1 N 0.60419 0.09922 0.03239 1.00000
  N2 N 0.86914 0.53429 0.13060 1.00000
  N3 N 0.03350 0.45899 0.53220 1.00000
  N4 N 0.29374 0.15418 0.35314 1.00000
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