Ba2P6O17
Alexandria ALEXAlex-ID: agm005235469 · Space group: P2_1 (#4)
Basic Information
Formula
Ba2P6O17
Alex-ID
agm005235469
Elements
3
Sites
50
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
760.98
ų
Cell a
13.7797
Å
Cell b
7.5274
Å
Cell c
7.6028
Å
α angle
74.79
°
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
0.0007
eV/atom
Formation energy
-2.8511
eV/atom
Corrected total energy
-383.7424
eV
Raw total energy
-359.8645
eV
Electronic Structure
Indirect band gap
5.3038
eV
Direct band gap
5.3038
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0278
μB
Additional Information
Prototype ID
A2B6C17_1_spg4
Decomposition
BaP4O11 Ba(PO3)2
Computed at
2022-12-16 04:14:23.506858
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: agm005235469).
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 agm005235469
data_agm005235469
_cell_length_a 13.77966
_cell_length_b 7.52741
_cell_length_c 7.60277
_cell_angle_alpha 74.79256
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 760.98395
_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 0.27957 0.87036 0.78833 1.00000
Ba2 Ba 0.99391 0.16747 0.78638 1.00000
Ba3 Ba 0.49391 0.83253 0.21362 1.00000
Ba4 Ba 0.77957 0.12964 0.21167 1.00000
P1 P 0.06034 0.59359 0.00957 1.00000
P2 P 0.76768 0.94604 0.75715 1.00000
P3 P 0.74258 0.53151 0.76527 1.00000
P4 P 0.25490 0.37898 0.65274 1.00000
P5 P 0.46639 0.37838 0.65176 1.00000
P6 P 0.55207 0.00244 0.67941 1.00000
P7 P 0.05207 0.99756 0.32059 1.00000
P8 P 0.96639 0.62162 0.34824 1.00000
P9 P 0.75490 0.62102 0.34726 1.00000
P10 P 0.24258 0.46849 0.23473 1.00000
P11 P 0.26768 0.05396 0.24285 1.00000
P12 P 0.56034 0.40641 0.99043 1.00000
O1 O 0.82147 0.96970 0.92059 1.00000
O2 O 0.09933 0.78434 0.93417 1.00000
O3 O 0.47525 0.92179 0.81720 1.00000
O4 O 0.65343 0.96628 0.79359 1.00000
O5 O 0.63438 0.52878 0.83347 1.00000
O6 O 0.46926 0.39221 0.85640 1.00000
O7 O 0.02966 0.47656 0.89088 1.00000
O8 O 0.80530 0.38137 0.86969 1.00000
O9 O 0.78047 0.72859 0.75919 1.00000
O10 O 0.26271 0.52827 0.74573 1.00000
O11 O 0.19038 0.21547 0.71861 1.00000
O12 O 0.56081 0.96069 0.50006 1.00000
O13 O 0.36334 0.28504 0.63993 1.00000
O14 O 0.54427 0.23063 0.63512 1.00000
O15 O 0.29983 0.94300 0.42643 1.00000
O16 O 0.73137 0.52344 0.56082 1.00000
O17 O 0.47968 0.55554 0.51520 1.00000
O18 O 0.97968 0.44446 0.48480 1.00000
O19 O 0.23137 0.47656 0.43918 1.00000
O20 O 0.79983 0.05700 0.57357 1.00000
O21 O 0.04427 0.76937 0.36488 1.00000
O22 O 0.86334 0.71496 0.36007 1.00000
O23 O 0.06081 0.03931 0.49994 1.00000
O24 O 0.69038 0.78453 0.28139 1.00000
O25 O 0.76271 0.47173 0.25427 1.00000
O26 O 0.28047 0.27141 0.24081 1.00000
O27 O 0.30530 0.61863 0.13031 1.00000
O28 O 0.52966 0.52344 0.10912 1.00000
O29 O 0.96926 0.60779 0.14360 1.00000
O30 O 0.13438 0.47122 0.16653 1.00000
O31 O 0.15343 0.03372 0.20641 1.00000
O32 O 0.97525 0.07821 0.18280 1.00000
O33 O 0.59933 0.21566 0.06583 1.00000
O34 O 0.32147 0.03030 0.07941 1.00000
