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Sr8PBr4

Alexandria ALEX

Alex-ID: agm098102349 · Space group: Pm (#6)

Basic Information

Formula
Sr8PBr4
Alex-ID
agm098102349
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
523.04
ų
Cell a
4.3661
Å
Cell b
11.1040
Å
Cell c
11.7222
Å
α angle
66.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8PBr4
Sr
8.00 · 61.5%
P
1.00 · 7.7%
Br
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-1.1006
eV/atom
Corrected total energy
-39.9246
eV
Raw total energy
-39.9246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.7085
Total magnetisation
0.1275
μB

Additional Information

Prototype ID

AB4C8_1162_spg1

Decomposition

Sr3PBr3 Sr SrBr2

Computed at

2025-06-18 04:42:54

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: agm098102349).

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 agm098102349
data_agm098102349
_cell_length_a     4.36613
_cell_length_b     11.10403
_cell_length_c     11.72225
_cell_angle_alpha  66.97646
_cell_angle_beta   89.99704
_cell_angle_gamma  89.99621
_cell_volume       523.04466
_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
  Sr1 Sr 0.19235 0.26994 0.05905 1.00000
  Sr2 Sr 0.19221 0.60828 0.34162 1.00000
  Sr3 Sr 0.19230 0.87134 0.50275 1.00000
  Sr4 Sr 0.19239 0.09149 0.80909 1.00000
  Sr5 Sr 0.69229 0.95181 0.16890 1.00000
  Sr6 Sr 0.69259 0.24775 0.37112 1.00000
  Sr7 Sr 0.69239 0.46223 0.70255 1.00000
  Sr8 Sr 0.69207 0.59423 0.04920 1.00000
  P1 P 0.69238 0.19730 0.91591 1.00000
  Br1 Br 0.19192 0.81553 0.01669 1.00000
  Br2 Br 0.19221 0.56996 0.84623 1.00000
  Br3 Br 0.19262 0.33360 0.56228 1.00000
  Br4 Br 0.69229 0.98654 0.65461 1.00000
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