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Sr3PBr3

Alexandria ALEX

Alex-ID: agm044321765 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr3PBr3
Alex-ID
agm044321765
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
501.46
ų
Cell a
8.9855
Å
Cell b
4.4827
Å
Cell c
12.4755
Å
α angle
90.00
°
β angle
93.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PBr3
Sr
6.00 · 42.9%
P
2.00 · 14.3%
Br
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.8202
eV/atom
Corrected total energy
-56.4764
eV
Raw total energy
-56.4764
eV

Electronic Structure

Indirect band gap
1.8596
eV
Direct band gap
1.8596
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_108_spg11

Decomposition

Sr3PBr3

Computed at

2024-12-29 21:24:51

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: agm044321765).

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 agm044321765
data_agm044321765
_cell_length_a     8.98550
_cell_length_b     4.48268
_cell_length_c     12.47554
_cell_angle_alpha  90.00000
_cell_angle_beta   93.70146
_cell_angle_gamma  90.00000
_cell_volume       501.45554
_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 0.64039 0.25000 0.36301 1.00000
  Sr2 Sr 0.35961 0.75000 0.63699 1.00000
  Sr3 Sr 0.09452 0.25000 0.38572 1.00000
  Sr4 Sr 0.90548 0.75000 0.61428 1.00000
  Sr5 Sr 0.15054 0.25000 0.87199 1.00000
  Sr6 Sr 0.84946 0.75000 0.12801 1.00000
  P1 P 0.13590 0.25000 0.63103 1.00000
  P2 P 0.86410 0.75000 0.36897 1.00000
  Br1 Br 0.62796 0.25000 0.61862 1.00000
  Br2 Br 0.37204 0.75000 0.38138 1.00000
  Br3 Br 0.09496 0.25000 0.12455 1.00000
  Br4 Br 0.90504 0.75000 0.87545 1.00000
  Br5 Br 0.61821 0.25000 0.11590 1.00000
  Br6 Br 0.38179 0.75000 0.88410 1.00000
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