Ba6P2O3
Alexandria ALEXAlex-ID: agm071290973 · Space group: P4_332 (#212)
Basic Information
Formula
Ba6P2O3
Alex-ID
agm071290973
Elements
3
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,661.46
ų
Cell a
11.8440
Å
Cell b
11.8440
Å
Cell c
11.8440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6P2O3
Ba
24.00 · 54.5%
P
8.00 · 18.2%
O
12.00 · 27.3%
Energy & Stability
Energy above hull
0.2855
eV/atom
Formation energy
-1.7026
eV/atom
Corrected total energy
-223.8395
eV
Raw total energy
-215.4120
eV
Electronic Structure
Indirect band gap
0.5326
eV
Direct band gap
0.5326
eV
DOS at Fermi level
-1.8180
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C6_800_spg212
Decomposition
Ba3P2 BaO
Computed at
2024-08-18 06:18:31.890098
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: agm071290973).
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 agm071290973
data_agm071290973
_cell_length_a 11.84395
_cell_length_b 11.84395
_cell_length_c 11.84395
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1661.45970
_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 0.68365 0.93622 0.66002 1.00000
Ba2 Ba 0.81635 0.06378 0.16002 1.00000
Ba3 Ba 0.31635 0.43622 0.83998 1.00000
Ba4 Ba 0.18365 0.56378 0.33998 1.00000
Ba5 Ba 0.66002 0.68365 0.93622 1.00000
Ba6 Ba 0.16002 0.81635 0.06378 1.00000
Ba7 Ba 0.83998 0.31635 0.43622 1.00000
Ba8 Ba 0.33998 0.18365 0.56378 1.00000
Ba9 Ba 0.93622 0.66002 0.68365 1.00000
Ba10 Ba 0.06378 0.16002 0.81635 1.00000
Ba11 Ba 0.43622 0.83998 0.31635 1.00000
Ba12 Ba 0.56378 0.33998 0.18365 1.00000
Ba13 Ba 0.18622 0.43365 0.08998 1.00000
Ba14 Ba 0.31378 0.56635 0.58998 1.00000
Ba15 Ba 0.68622 0.06635 0.91002 1.00000
Ba16 Ba 0.81378 0.93365 0.41002 1.00000
Ba17 Ba 0.93365 0.41002 0.81378 1.00000
Ba18 Ba 0.06635 0.91002 0.68622 1.00000
Ba19 Ba 0.56635 0.58998 0.31378 1.00000
Ba20 Ba 0.43365 0.08998 0.18622 1.00000
Ba21 Ba 0.91002 0.68622 0.06635 1.00000
Ba22 Ba 0.41002 0.81378 0.93365 1.00000
Ba23 Ba 0.08998 0.18622 0.43365 1.00000
Ba24 Ba 0.58998 0.31378 0.56635 1.00000
P1 P 0.95025 0.95025 0.95025 1.00000
P2 P 0.54975 0.04975 0.45025 1.00000
P3 P 0.04975 0.45025 0.54975 1.00000
P4 P 0.45025 0.54975 0.04975 1.00000
P5 P 0.20025 0.70025 0.79975 1.00000
P6 P 0.29975 0.29975 0.29975 1.00000
P7 P 0.70025 0.79975 0.20025 1.00000
P8 P 0.79975 0.20025 0.70025 1.00000
O1 O 0.62500 0.15823 0.09177 1.00000
O2 O 0.87500 0.84177 0.59177 1.00000
O3 O 0.37500 0.65823 0.40823 1.00000
O4 O 0.12500 0.34177 0.90823 1.00000
O5 O 0.09177 0.62500 0.15823 1.00000
O6 O 0.59177 0.87500 0.84177 1.00000
O7 O 0.40823 0.37500 0.65823 1.00000
O8 O 0.90823 0.12500 0.34177 1.00000
O9 O 0.15823 0.09177 0.62500 1.00000
O10 O 0.84177 0.59177 0.87500 1.00000
O11 O 0.65823 0.40823 0.37500 1.00000
O12 O 0.34177 0.90823 0.12500 1.00000
