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Pa2Ag2Br2O5

Alexandria ALEX

Alex-ID: agm004487352 · Space group: I4/mmm (#139)

Basic Information

Formula
Pa2Ag2Br2O5
Alex-ID
agm004487352
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.34
ų
Cell a
4.2222
Å
Cell b
4.2222
Å
Cell c
13.3707
Å
α angle
99.08
°
β angle
99.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ag2Br2O5
Pa
2.00 · 18.2%
Ag
2.00 · 18.2%
Br
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-2.5872
eV/atom
Corrected total energy
-81.2959
eV
Raw total energy
-77.7844
eV

Electronic Structure

Indirect band gap
1.4958
eV
Direct band gap
1.5002
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

AgBr Pa2O5

Computed at

2022-06-17 09:42:38.554397

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: agm004487352).

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 agm004487352
data_agm004487352
_cell_length_a     4.22222
_cell_length_b     4.22222
_cell_length_c     13.37070
_cell_angle_alpha  99.08450
_cell_angle_beta   99.08450
_cell_angle_gamma  90.00000
_cell_volume       232.34347
_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
  Pa1 Pa 0.08146 0.08146 0.16292 1.00000
  Pa2 Pa 0.91854 0.91854 0.83708 1.00000
  Ag1 Ag 0.31917 0.31917 0.63834 1.00000
  Ag2 Ag 0.68083 0.68083 0.36166 1.00000
  Br1 Br 0.20072 0.20072 0.40143 1.00000
  Br2 Br 0.79928 0.79928 0.59857 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.59394 0.09394 0.18788 1.00000
  O3 O 0.90606 0.40606 0.81212 1.00000
  O4 O 0.09394 0.59394 0.18788 1.00000
  O5 O 0.40606 0.90606 0.81212 1.00000
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