Ba2P6O17
Alexandria ALEXAlex-ID: agm005289783 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2P6O17
Alex-ID
agm005289783
Elements
3
Sites
50
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
938.93
ų
Cell a
18.9834
Å
Cell b
6.4876
Å
Cell c
8.0728
Å
α angle
70.80
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2P6O17
Ba
4.00 · 8.0%
P
12.00 · 24.0%
O
34.00 · 68.0%
Energy & Stability
Energy above hull
0.0083
eV/atom
Formation energy
-2.8434
eV/atom
Corrected total energy
-383.3587
eV
Raw total energy
-359.4808
eV
Electronic Structure
Indirect band gap
5.2265
eV
Direct band gap
5.2665
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B6C17_2_spg14
Decomposition
BaP4O11 Ba(PO3)2
Computed at
2022-12-16 08:06:08.449398
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: agm005289783).
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 agm005289783
data_agm005289783
_cell_length_a 18.98337
_cell_length_b 6.48763
_cell_length_c 8.07280
_cell_angle_alpha 70.80169
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 938.93047
_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 0.07997 0.08315 0.15122 1.00000
Ba2 Ba 0.57997 0.91685 0.34878 1.00000
Ba3 Ba 0.42003 0.08315 0.65122 1.00000
Ba4 Ba 0.92003 0.91685 0.84878 1.00000
P1 P 0.33135 0.69259 0.09175 1.00000
P2 P 0.81469 0.34300 0.02575 1.00000
P3 P 0.46915 0.48203 0.18834 1.00000
P4 P 0.96915 0.51797 0.31166 1.00000
P5 P 0.83135 0.30741 0.40825 1.00000
P6 P 0.68531 0.34300 0.52575 1.00000
P7 P 0.31469 0.65700 0.47425 1.00000
P8 P 0.16865 0.69259 0.59175 1.00000
P9 P 0.03085 0.48203 0.68834 1.00000
P10 P 0.53085 0.51797 0.81166 1.00000
P11 P 0.18531 0.65700 0.97425 1.00000
P12 P 0.66865 0.30741 0.90825 1.00000
O1 O 0.16783 0.85044 0.02608 1.00000
O2 O 0.50000 0.50000 0.00000 1.00000
O3 O 0.26706 0.57995 0.03067 1.00000
O4 O 0.14322 0.45290 0.02887 1.00000
O5 O 0.98307 0.74428 0.18726 1.00000
O6 O 0.48996 0.67901 0.23269 1.00000
O7 O 0.38370 0.49008 0.14952 1.00000
O8 O 0.64079 0.11048 0.04313 1.00000
O9 O 0.88370 0.50992 0.35048 1.00000
O10 O 0.80579 0.25690 0.24011 1.00000
O11 O 0.98996 0.32099 0.26731 1.00000
O12 O 0.48307 0.25572 0.31274 1.00000
O13 O 0.64322 0.54710 0.47113 1.00000
O14 O 0.30579 0.74310 0.25989 1.00000
O15 O 0.76706 0.42005 0.46933 1.00000
O16 O 0.14079 0.88952 0.45687 1.00000
O17 O 0.66783 0.14956 0.47392 1.00000
O18 O 0.33217 0.85044 0.52608 1.00000
O19 O 0.85921 0.11048 0.54313 1.00000
O20 O 0.00000 0.50000 0.50000 1.00000
O21 O 0.23294 0.57995 0.53067 1.00000
O22 O 0.69421 0.25690 0.74011 1.00000
O23 O 0.35678 0.45290 0.52887 1.00000
O24 O 0.51693 0.74428 0.68726 1.00000
O25 O 0.01004 0.67901 0.73269 1.00000
O26 O 0.19421 0.74310 0.75989 1.00000
O27 O 0.11630 0.49008 0.64952 1.00000
O28 O 0.35921 0.88952 0.95687 1.00000
O29 O 0.61630 0.50992 0.85048 1.00000
O30 O 0.51004 0.32099 0.76731 1.00000
O31 O 0.01693 0.25572 0.81274 1.00000
O32 O 0.85678 0.54710 0.97113 1.00000
O33 O 0.73294 0.42005 0.96933 1.00000
O34 O 0.83217 0.14956 0.97392 1.00000
