Navigation

HEAS Data Platform · Materials Science Database

Ag5I4Br

Alexandria ALEX

Alex-ID: agm006123783 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
Ag5I4Br
Alex-ID
agm006123783
Elements
3
Sites
20
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
707.35
ų
Cell a
4.6458
Å
Cell b
4.6458
Å
Cell c
37.8426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5I4Br
Ag
10.00 · 50.0%
I
8.00 · 40.0%
Br
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-49.6881
eV
Raw total energy
-49.6881
eV

Electronic Structure

Indirect band gap
1.2550
eV
Direct band gap
1.2550
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_65_spg156

Decomposition

AgI AgBr

Computed at

2023-10-10 18:29:08

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: agm006123783).

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 agm006123783
data_agm006123783
_cell_length_a     4.64582
_cell_length_b     4.64582
_cell_length_c     37.84263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       707.35268
_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 0.33333 0.66667 0.03092 1.00000
  Ag2 Ag 0.33333 0.66667 0.22476 1.00000
  Ag3 Ag 0.33333 0.66667 0.41994 1.00000
  Ag4 Ag 0.33333 0.66667 0.62404 1.00000
  Ag5 Ag 0.33333 0.66667 0.82803 1.00000
  Ag6 Ag 0.66667 0.33333 0.12429 1.00000
  Ag7 Ag 0.66667 0.33333 0.31824 1.00000
  Ag8 Ag 0.66667 0.33333 0.52203 1.00000
  Ag9 Ag 0.66667 0.33333 0.72606 1.00000
  Ag10 Ag 0.66667 0.33333 0.93017 1.00000
  I1 I 0.33333 0.66667 0.49573 1.00000
  I2 I 0.33333 0.66667 0.69972 1.00000
  I3 I 0.33333 0.66667 0.90376 1.00000
  I4 I 0.66667 0.33333 0.00587 1.00000
  I5 I 0.66667 0.33333 0.19978 1.00000
  I6 I 0.66667 0.33333 0.39379 1.00000
  I7 I 0.66667 0.33333 0.59775 1.00000
  I8 I 0.66667 0.33333 0.80173 1.00000
  Br1 Br 0.33333 0.66667 0.10371 1.00000
  Br2 Br 0.33333 0.66667 0.29769 1.00000
Get direct link