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FeAgBr4

Alexandria ALEX

Alex-ID: agm005757582 · Space group: P-42c (#112)

Basic Information

Formula
FeAgBr4
Alex-ID
agm005757582
Elements
3
Sites
12
Space group
P-42c (#112)
Crystal system
tetragonal
Volume
429.05
ų
Cell a
6.2114
Å
Cell b
6.2114
Å
Cell c
11.1207
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeAgBr4
Fe
2.00 · 16.7%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4538
eV/atom
Corrected total energy
-41.4568
eV
Raw total energy
-41.4568
eV

Electronic Structure

Indirect band gap
0.4644
eV
Direct band gap
0.4644
eV
DOS at Fermi level
-0.2116
Total magnetisation
9.9871
μB

Additional Information

Prototype ID

ABC4_173_spg112

Decomposition

FeAgBr4

Computed at

2023-07-28 05:18:01.061312

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: agm005757582).

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 agm005757582
data_agm005757582
_cell_length_a     6.21138
_cell_length_b     6.21138
_cell_length_c     11.12071
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       429.05107
_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 0.00000 0.50000 0.25000 1.00000
  Fe2 Fe 0.50000 0.00000 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.28414 0.23099 0.86886 1.00000
  Br2 Br 0.71586 0.76901 0.86886 1.00000
  Br3 Br 0.23099 0.28414 0.36886 1.00000
  Br4 Br 0.28414 0.76901 0.63114 1.00000
  Br5 Br 0.71586 0.23099 0.63114 1.00000
  Br6 Br 0.23099 0.71586 0.13114 1.00000
  Br7 Br 0.76901 0.28414 0.13114 1.00000
  Br8 Br 0.76901 0.71586 0.36886 1.00000
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