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Ba3PI3

Alexandria ALEX

Alex-ID: agm049565752 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba3PI3
Alex-ID
agm049565752
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
664.32
ų
Cell a
9.8856
Å
Cell b
4.8871
Å
Cell c
13.7926
Å
α angle
90.00
°
β angle
94.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3PI3
Ba
6.00 · 42.9%
P
2.00 · 14.3%
I
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.5758
eV/atom
Corrected total energy
-53.7175
eV
Raw total energy
-53.7175
eV

Electronic Structure

Indirect band gap
1.5835
eV
Direct band gap
1.6023
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_605_spg11

Decomposition

Ba2PI BaI2

Computed at

2025-02-25 23:47:43

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: agm049565752).

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 agm049565752
data_agm049565752
_cell_length_a     9.88559
_cell_length_b     4.88714
_cell_length_c     13.79260
_cell_angle_alpha  90.00000
_cell_angle_beta   94.47755
_cell_angle_gamma  90.00000
_cell_volume       664.31750
_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
  Ba1 Ba 0.15324 0.25000 0.86669 1.00000
  Ba2 Ba 0.84676 0.75000 0.13331 1.00000
  Ba3 Ba 0.59012 0.25000 0.88991 1.00000
  Ba4 Ba 0.40988 0.75000 0.11009 1.00000
  Ba5 Ba 0.64223 0.25000 0.36301 1.00000
  Ba6 Ba 0.35777 0.75000 0.63699 1.00000
  P1 P 0.63127 0.25000 0.12892 1.00000
  P2 P 0.36873 0.75000 0.87108 1.00000
  I1 I 0.12883 0.25000 0.12234 1.00000
  I2 I 0.87117 0.75000 0.87766 1.00000
  I3 I 0.61138 0.25000 0.62756 1.00000
  I4 I 0.38862 0.75000 0.37244 1.00000
  I5 I 0.11230 0.25000 0.61614 1.00000
  I6 I 0.88770 0.75000 0.38386 1.00000
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