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Ba6As2PI3

Alexandria ALEX

Alex-ID: agm026657979 · Space group: C2/m (#12)

Basic Information

Formula
Ba6As2PI3
Alex-ID
agm026657979
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
510.45
ų
Cell a
11.1934
Å
Cell b
11.1934
Å
Cell c
10.1140
Å
α angle
73.67
°
β angle
106.33
°
γ angle
155.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6As2PI3
Ba
6.00 · 50.0%
As
2.00 · 16.7%
P
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.4581
eV/atom
Corrected total energy
-48.3932
eV
Raw total energy
-48.3932
eV

Electronic Structure

Indirect band gap
1.2501
eV
Direct band gap
1.2501
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ba2AsI Ba2PI

Computed at

2024-12-11 22:26:10

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: agm026657979).

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 agm026657979
data_agm026657979
_cell_length_a     11.19341
_cell_length_b     11.19341
_cell_length_c     10.11403
_cell_angle_alpha  73.66702
_cell_angle_beta   106.33298
_cell_angle_gamma  155.12529
_cell_volume       510.45322
_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 0.34633 0.65367 0.39377 1.00000
  Ba2 Ba 0.67684 0.32316 0.05790 1.00000
  Ba3 Ba 0.65367 0.34633 0.60623 1.00000
  Ba4 Ba 0.00930 0.99070 0.71830 1.00000
  Ba5 Ba 0.99070 0.00930 0.28170 1.00000
  Ba6 Ba 0.32316 0.67684 0.94210 1.00000
  As1 As 0.83387 0.16613 0.16765 1.00000
  As2 As 0.16613 0.83387 0.83235 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83266 0.16734 0.66594 1.00000
  I3 I 0.16734 0.83266 0.33406 1.00000
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