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Ba8Ag2N

Alexandria ALEX

Alex-ID: agm003530260 · Space group: C2/m (#12)

Basic Information

Formula
Ba8Ag2N
Alex-ID
agm003530260
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
506.95
ų
Cell a
6.9754
Å
Cell b
7.7933
Å
Cell c
10.0206
Å
α angle
96.49
°
β angle
110.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ag2N
Ba
8.00 · 72.7%
Ag
2.00 · 18.2%
N
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-29.5744
eV
Raw total energy
-29.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.7246
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C8_864_spg12

Decomposition

Ba3Ag2 Ba3N Ba

Computed at

2022-04-25 19:41:47.496736

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: agm003530260).

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 agm003530260
data_agm003530260
_cell_length_a     6.97537
_cell_length_b     7.79335
_cell_length_c     10.02062
_cell_angle_alpha  96.49116
_cell_angle_beta   110.36815
_cell_angle_gamma  90.00000
_cell_volume       506.94997
_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 0.42603 0.68349 0.85205 1.00000
  Ba2 Ba 0.62794 0.90417 0.25588 1.00000
  Ba3 Ba 0.79742 0.65665 0.59484 1.00000
  Ba4 Ba 0.95267 0.23816 0.90533 1.00000
  Ba5 Ba 0.20258 0.34335 0.40516 1.00000
  Ba6 Ba 0.37206 0.09583 0.74412 1.00000
  Ba7 Ba 0.57397 0.31651 0.14795 1.00000
  Ba8 Ba 0.04733 0.76184 0.09467 1.00000
  Ag1 Ag 0.76636 0.22348 0.53272 1.00000
  Ag2 Ag 0.23364 0.77652 0.46728 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
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