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Ba4AgN2

Alexandria ALEX

Alex-ID: agm003454459 · Space group: Cmcm (#63)

Basic Information

Formula
Ba4AgN2
Alex-ID
agm003454459
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.30
ų
Cell a
4.2405
Å
Cell b
7.3254
Å
Cell c
14.4718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AgN2
Ba
8.00 · 57.1%
Ag
2.00 · 14.3%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1304
eV/atom
Formation energy
-0.3611
eV/atom
Corrected total energy
-57.9495
eV
Raw total energy
-57.9495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
8.0607
Total magnetisation
0.8982
μB

Additional Information

Prototype ID

AB2C4_972_spg63

Decomposition

Ba2N BaAg2 BaN2

Computed at

2022-02-18 07:14:50.740996

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: agm003454459).

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 agm003454459
data_agm003454459
_cell_length_a     4.24053
_cell_length_b     7.32539
_cell_length_c     14.47183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82448
_cell_volume       430.30383
_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 0.76518 0.53036 0.10095 1.00000
  Ba2 Ba 0.76518 0.53036 0.39905 1.00000
  Ba3 Ba 0.23482 0.46964 0.89905 1.00000
  Ba4 Ba 0.23482 0.46964 0.60095 1.00000
  Ba5 Ba 0.91699 0.83398 0.75000 1.00000
  Ba6 Ba 0.08301 0.16602 0.25000 1.00000
  Ba7 Ba 0.50000 0.00000 0.00000 1.00000
  Ba8 Ba 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.60405 0.20810 0.75000 1.00000
  Ag2 Ag 0.39595 0.79190 0.25000 1.00000
  N1 N 0.14344 0.28689 0.43761 1.00000
  N2 N 0.85656 0.71311 0.93761 1.00000
  N3 N 0.14344 0.28689 0.06239 1.00000
  N4 N 0.85656 0.71311 0.56239 1.00000
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