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Ag4Br4N3

Alexandria ALEX

Alex-ID: agm005705898 · Space group: Amm2 (#38)

Basic Information

Formula
Ag4Br4N3
Alex-ID
agm005705898
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
346.02
ų
Cell a
5.5441
Å
Cell b
7.2696
Å
Cell c
9.2863
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Br4N3
Ag
4.00 · 36.4%
Br
4.00 · 36.4%
N
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3078
eV/atom
Formation energy
-0.0282
eV/atom
Corrected total energy
-42.2646
eV
Raw total energy
-42.2646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_224_spg38

Decomposition

AgBrN AgBr

Computed at

2023-06-29 22:32:54.128852

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: agm005705898).

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 agm005705898
data_agm005705898
_cell_length_a     5.54407
_cell_length_b     7.26957
_cell_length_c     9.28633
_cell_angle_alpha  89.99986
_cell_angle_beta   90.00000
_cell_angle_gamma  112.40248
_cell_volume       346.02145
_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
  Ag1 Ag 0.58275 0.16630 0.50000 1.00000
  Ag2 Ag 0.55837 0.11607 0.00000 1.00000
  Ag3 Ag 0.16172 0.32330 0.74779 1.00000
  Ag4 Ag 0.16172 0.32330 0.25221 1.00000
  Br1 Br 0.67661 0.35308 0.75538 1.00000
  Br2 Br 0.67661 0.35308 0.24462 1.00000
  Br3 Br 0.05085 0.10217 0.50000 1.00000
  Br4 Br 0.02535 0.05017 0.00000 1.00000
  N1 N 0.30256 0.60527 0.12785 1.00000
  N2 N 0.30256 0.60527 0.87215 1.00000
  N3 N 0.29940 0.59897 1.00000 1.00000
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