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Fe(Ag3Br4)2

Alexandria ALEX

Alex-ID: agm072250262 · Space group: P1 (#1)

Basic Information

Formula
Fe(Ag3Br4)2
Alex-ID
agm072250262
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
535.41
ų
Cell a
8.2909
Å
Cell b
6.7462
Å
Cell c
10.6260
Å
α angle
110.04
°
β angle
106.45
°
γ angle
85.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Ag3Br4)2
Fe
1.00 · 6.7%
Ag
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.3169
eV/atom
Corrected total energy
-43.7061
eV
Raw total energy
-43.7061
eV

Electronic Structure

Indirect band gap
0.0185
eV
Direct band gap
0.0511
eV
DOS at Fermi level
7.0112
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

AB6C8_781_spg1

Decomposition

AgBr FeBr2

Computed at

2024-10-06 11:50:37.483681

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: agm072250262).

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 agm072250262
data_agm072250262
_cell_length_a     8.29090
_cell_length_b     6.74620
_cell_length_c     10.62595
_cell_angle_alpha  110.03678
_cell_angle_beta   106.45411
_cell_angle_gamma  85.35731
_cell_volume       535.40570
_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
  Fe1 Fe 0.05960 0.04992 0.02978 1.00000
  Ag1 Ag 0.55243 0.83228 0.44355 1.00000
  Ag2 Ag 0.04944 0.76295 0.26812 1.00000
  Ag3 Ag 0.92303 0.21430 0.40970 1.00000
  Ag4 Ag 0.29047 0.16897 0.41192 1.00000
  Ag5 Ag 0.88962 0.20676 0.76641 1.00000
  Ag6 Ag 0.05132 0.87590 0.56710 1.00000
  Br1 Br 0.33037 0.96564 0.16433 1.00000
  Br2 Br 0.06674 0.40709 0.02325 1.00000
  Br3 Br 0.97631 0.80602 0.79029 1.00000
  Br4 Br 0.30211 0.62329 0.44496 1.00000
  Br5 Br 0.81059 0.60034 0.36531 1.00000
  Br6 Br 0.84008 0.99676 0.13208 1.00000
  Br7 Br 0.66755 0.23001 0.54379 1.00000
  Br8 Br 0.19035 0.25978 0.63942 1.00000
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