Ba2PI
Alexandria ALEXAlex-ID: agm071174656 · Space group: P4_332 (#212)
Basic Information
Formula
Ba2PI
Alex-ID
agm071174656
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,056.57
ų
Cell a
14.5126
Å
Cell b
14.5126
Å
Cell c
14.5126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2PI
Ba
24.00 · 50.0%
P
12.00 · 25.0%
I
12.00 · 25.0%
Energy & Stability
Energy above hull
0.3808
eV/atom
Formation energy
-1.0507
eV/atom
Corrected total energy
-180.1005
eV
Raw total energy
-180.1005
eV
Electronic Structure
Indirect band gap
0.7839
eV
Direct band gap
0.7954
eV
DOS at Fermi level
-1.7845
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
Ba2PI
Computed at
2024-08-18 10:58:04.670017
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: agm071174656).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071174656
data_agm071174656
_cell_length_a 14.51259
_cell_length_b 14.51259
_cell_length_c 14.51259
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3056.57461
_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 0.17550 0.40584 0.16905 1.00000
Ba2 Ba 0.32450 0.59416 0.66905 1.00000
Ba3 Ba 0.82450 0.90584 0.33095 1.00000
Ba4 Ba 0.67550 0.09416 0.83095 1.00000
Ba5 Ba 0.16905 0.17550 0.40584 1.00000
Ba6 Ba 0.66905 0.32450 0.59416 1.00000
Ba7 Ba 0.33095 0.82450 0.90584 1.00000
Ba8 Ba 0.83095 0.67550 0.09416 1.00000
Ba9 Ba 0.40584 0.16905 0.17550 1.00000
Ba10 Ba 0.59416 0.66905 0.32450 1.00000
Ba11 Ba 0.90584 0.33095 0.82450 1.00000
Ba12 Ba 0.09416 0.83095 0.67550 1.00000
Ba13 Ba 0.65584 0.92550 0.58095 1.00000
Ba14 Ba 0.84416 0.07450 0.08095 1.00000
Ba15 Ba 0.15584 0.57450 0.41905 1.00000
Ba16 Ba 0.34416 0.42550 0.91905 1.00000
Ba17 Ba 0.42550 0.91905 0.34416 1.00000
Ba18 Ba 0.57450 0.41905 0.15584 1.00000
Ba19 Ba 0.07450 0.08095 0.84416 1.00000
Ba20 Ba 0.92550 0.58095 0.65584 1.00000
Ba21 Ba 0.41905 0.15584 0.57450 1.00000
Ba22 Ba 0.91905 0.34416 0.42550 1.00000
Ba23 Ba 0.58095 0.65584 0.92550 1.00000
Ba24 Ba 0.08095 0.84416 0.07450 1.00000
P1 P 0.12500 0.63291 0.61709 1.00000
P2 P 0.37500 0.36709 0.11709 1.00000
P3 P 0.87500 0.13291 0.88291 1.00000
P4 P 0.62500 0.86709 0.38291 1.00000
P5 P 0.61709 0.12500 0.63291 1.00000
P6 P 0.11709 0.37500 0.36709 1.00000
P7 P 0.88291 0.87500 0.13291 1.00000
P8 P 0.38291 0.62500 0.86709 1.00000
P9 P 0.63291 0.61709 0.12500 1.00000
P10 P 0.36709 0.11709 0.37500 1.00000
P11 P 0.13291 0.88291 0.87500 1.00000
P12 P 0.86709 0.38291 0.62500 1.00000
I1 I 0.12500 0.31440 0.93560 1.00000
I2 I 0.37500 0.68560 0.43560 1.00000
I3 I 0.87500 0.81440 0.56440 1.00000
I4 I 0.62500 0.18560 0.06440 1.00000
I5 I 0.93560 0.12500 0.31440 1.00000
I6 I 0.43560 0.37500 0.68560 1.00000
I7 I 0.56440 0.87500 0.81440 1.00000
I8 I 0.06440 0.62500 0.18560 1.00000
I9 I 0.31440 0.93560 0.12500 1.00000
I10 I 0.68560 0.43560 0.37500 1.00000
I11 I 0.81440 0.56440 0.87500 1.00000
I12 I 0.18560 0.06440 0.62500 1.00000
