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V(Ag3Br4)2

Alexandria ALEX

Alex-ID: agm072820197 · Space group: P-3m1 (#164)

Basic Information

Formula
V(Ag3Br4)2
Alex-ID
agm072820197
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
448.22
ų
Cell a
7.3844
Å
Cell b
7.3847
Å
Cell c
9.4777
Å
α angle
89.23
°
β angle
89.26
°
γ angle
60.15
°

Composition

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

Energy & Stability

Energy above hull
0.0628
eV/atom
Formation energy
-0.3989
eV/atom
Corrected total energy
-45.5922
eV
Raw total energy
-45.5922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
7.8342
Total magnetisation
1.0048
μB

Additional Information

Prototype ID

AB6C8_283_spg2

Decomposition

AgBr Ag VBr3

Computed at

2024-10-08 14:12:08.920747

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: agm072820197).

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 agm072820197
data_agm072820197
_cell_length_a     7.38443
_cell_length_b     7.38475
_cell_length_c     9.47773
_cell_angle_alpha  89.23222
_cell_angle_beta   89.25765
_cell_angle_gamma  60.15071
_cell_volume       448.22314
_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
  V1 V 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25996 0.87054 0.62214 1.00000
  Ag2 Ag 0.87021 0.25995 0.62203 1.00000
  Ag3 Ag 0.13025 0.13063 0.37356 1.00000
  Ag4 Ag 0.74004 0.12946 0.37786 1.00000
  Ag5 Ag 0.12979 0.74005 0.37797 1.00000
  Ag6 Ag 0.86975 0.86937 0.62644 1.00000
  Br1 Br 0.67635 0.16108 0.84939 1.00000
  Br2 Br 0.32365 0.83892 0.15061 1.00000
  Br3 Br 0.83815 0.83785 0.15549 1.00000
  Br4 Br 0.66734 0.66742 0.55437 1.00000
  Br5 Br 0.16145 0.67635 0.84955 1.00000
  Br6 Br 0.16185 0.16215 0.84451 1.00000
  Br7 Br 0.33266 0.33258 0.44563 1.00000
  Br8 Br 0.83855 0.32365 0.15045 1.00000
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