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Pr(AgBr2)4

Alexandria ALEX

Alex-ID: agm097913618 · Space group: P-3m1 (#164)

Basic Information

Formula
Pr(AgBr2)4
Alex-ID
agm097913618
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
418.25
ų
Cell a
7.0945
Å
Cell b
8.2498
Å
Cell c
8.2512
Å
α angle
60.01
°
β angle
90.04
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(AgBr2)4
Pr
1.00 · 7.7%
Ag
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.7499
eV/atom
Corrected total energy
-39.3205
eV
Raw total energy
-39.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

AgBr PrBr3 Br

Computed at

2025-06-02 11:52:25

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: agm097913618).

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 agm097913618
data_agm097913618
_cell_length_a     7.09453
_cell_length_b     8.24979
_cell_length_c     8.25122
_cell_angle_alpha  60.00546
_cell_angle_beta   90.04442
_cell_angle_gamma  89.94651
_cell_volume       418.25272
_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
  Pr1 Pr 0.50001 0.00002 0.99999 1.00000
  Ag1 Ag 0.99997 0.99992 0.99952 1.00000
  Ag2 Ag 0.00005 0.00001 0.49989 1.00000
  Ag3 Ag 0.00000 0.49988 0.00021 1.00000
  Ag4 Ag 0.00000 0.50016 0.50008 1.00000
  Br1 Br 0.24912 0.16402 0.67243 1.00000
  Br2 Br 0.24887 0.16339 0.16371 1.00000
  Br3 Br 0.17217 0.66642 0.66709 1.00000
  Br4 Br 0.24918 0.67315 0.16330 1.00000
  Br5 Br 0.75083 0.32685 0.83687 1.00000
  Br6 Br 0.82788 0.33359 0.33332 1.00000
  Br7 Br 0.75082 0.83646 0.83620 1.00000
  Br8 Br 0.75110 0.83613 0.32739 1.00000
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