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Ba8Bi3PI4

Alexandria ALEX

Alex-ID: agm087464761 · Space group: R-3m (#166)

Basic Information

Formula
Ba8Bi3PI4
Alex-ID
agm087464761
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
745.41
ų
Cell a
10.0901
Å
Cell b
10.0901
Å
Cell c
10.0901
Å
α angle
61.16
°
β angle
61.16
°
γ angle
61.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Bi3PI4
Ba
8.00 · 50.0%
Bi
3.00 · 18.8%
P
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-1.3281
eV/atom
Corrected total energy
-59.8852
eV
Raw total energy
-59.8852
eV

Electronic Structure

Indirect band gap
0.8652
eV
Direct band gap
0.8652
eV
DOS at Fermi level
-0.1305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ba2BiI Ba2PI

Computed at

2025-03-23 07:00:58

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: agm087464761).

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 agm087464761
data_agm087464761
_cell_length_a     10.09008
_cell_length_b     10.09008
_cell_length_c     10.09008
_cell_angle_alpha  61.16409
_cell_angle_beta   61.16409
_cell_angle_gamma  61.16409
_cell_volume       745.41270
_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 0.77153 0.21148 0.77153 1.00000
  Ba2 Ba 0.22847 0.78852 0.22847 1.00000
  Ba3 Ba 0.21148 0.77153 0.77153 1.00000
  Ba4 Ba 0.78852 0.22847 0.22847 1.00000
  Ba5 Ba 0.77153 0.77153 0.21148 1.00000
  Ba6 Ba 0.22847 0.22847 0.78852 1.00000
  Ba7 Ba 0.24099 0.24099 0.24099 1.00000
  Ba8 Ba 0.75901 0.75901 0.75901 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
  I4 I 0.50000 0.50000 0.50000 1.00000
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