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Ag2PBr4

Alexandria ALEX

Alex-ID: agm095981092 · Space group: Cm (#8)

Basic Information

Formula
Ag2PBr4
Alex-ID
agm095981092
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
246.16
ų
Cell a
4.0440
Å
Cell b
7.7864
Å
Cell c
8.2722
Å
α angle
77.11
°
β angle
103.75
°
γ angle
89.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PBr4
Ag
2.00 · 28.6%
P
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.2363
eV/atom
Corrected total energy
-19.4578
eV
Raw total energy
-19.4578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_319_spg71

Decomposition

PBr3 P AgBr

Computed at

2025-04-12 07:58:06

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: agm095981092).

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 agm095981092
data_agm095981092
_cell_length_a     4.04402
_cell_length_b     7.78641
_cell_length_c     8.27215
_cell_angle_alpha  77.11026
_cell_angle_beta   103.74655
_cell_angle_gamma  89.65557
_cell_volume       246.16050
_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 0.15498 0.73187 0.24068 1.00000
  Ag2 Ag 0.77953 0.50800 0.49262 1.00000
  P1 P 0.56946 0.69571 0.06400 1.00000
  Br1 Br 0.50643 0.47531 0.92897 1.00000
  Br2 Br 0.28733 0.29424 0.50362 1.00000
  Br3 Br 0.73980 0.85700 0.41767 1.00000
  Br4 Br 0.46246 0.93787 0.85244 1.00000
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