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HEAS Data Platform · Materials Science Database

Ba8P3I4

Alexandria ALEX

Alex-ID: agm005706375 · Space group: R-3m (#166)

Basic Information

Formula
Ba8P3I4
Alex-ID
agm005706375
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
712.28
ų
Cell a
9.5372
Å
Cell b
9.5372
Å
Cell c
10.5870
Å
α angle
63.23
°
β angle
63.23
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8P3I4
Ba
8.00 · 53.3%
P
3.00 · 20.0%
I
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1134
eV/atom
Formation energy
-1.2139
eV/atom
Corrected total energy
-56.0200
eV
Raw total energy
-56.0200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0266
Total magnetisation
1.2890
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ba2PI Ba3PI2 Ba

Computed at

2023-06-29 18:29:48.476172

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: agm005706375).

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 agm005706375
data_agm005706375
_cell_length_a     9.53716
_cell_length_b     9.53716
_cell_length_c     10.58696
_cell_angle_alpha  63.22928
_cell_angle_beta   63.22928
_cell_angle_gamma  60.00001
_cell_volume       712.28020
_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 0.22563 0.22563 0.32312 1.00000
  Ba2 Ba 0.20558 0.74518 0.30407 1.00000
  Ba3 Ba 0.74518 0.74518 0.30407 1.00000
  Ba4 Ba 0.74518 0.20558 0.30407 1.00000
  Ba5 Ba 0.77437 0.77437 0.67688 1.00000
  Ba6 Ba 0.79442 0.25482 0.69593 1.00000
  Ba7 Ba 0.25482 0.25482 0.69593 1.00000
  Ba8 Ba 0.25482 0.79442 0.69593 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.35384 0.35384 0.93846 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.64616 0.64616 0.06154 1.00000
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