BaP4O11
Alexandria ALEXAlex-ID: agm005229506 · Space group: P-1 (#2)
Basic Information
Formula
BaP4O11
Alex-ID
agm005229506
Elements
3
Sites
64
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,146.05
ų
Cell a
10.4317
Å
Cell b
10.3837
Å
Cell c
12.0357
Å
α angle
110.62
°
β angle
109.72
°
γ angle
86.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaP4O11
Ba
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0119
eV/atom
Formation energy
-2.7662
eV/atom
Corrected total energy
-489.4443
eV
Raw total energy
-458.5436
eV
Electronic Structure
Indirect band gap
5.1176
eV
Direct band gap
5.1290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2076
μB
Additional Information
Prototype ID
AB4C11_29_spg2
Decomposition
BaP4O11
Computed at
2023-05-02 00:28:30.364841
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: agm005229506).
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 agm005229506
data_agm005229506
_cell_length_a 10.43167
_cell_length_b 10.38373
_cell_length_c 12.03574
_cell_angle_alpha 110.62092
_cell_angle_beta 109.71753
_cell_angle_gamma 86.57566
_cell_volume 1146.05121
_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 0.73974 0.75316 0.00514 1.00000
Ba2 Ba 0.26226 0.74279 0.52302 1.00000
Ba3 Ba 0.73774 0.25721 0.47698 1.00000
Ba4 Ba 0.26026 0.24684 0.99486 1.00000
P1 P 0.90836 0.55997 0.24486 1.00000
P2 P 0.78262 0.90708 0.57772 1.00000
P3 P 0.91658 0.26683 0.08021 1.00000
P4 P 0.38177 0.77627 0.09368 1.00000
P5 P 0.72307 0.60581 0.39970 1.00000
P6 P 0.62504 0.93050 0.75274 1.00000
P7 P 0.93235 0.10975 0.24969 1.00000
P8 P 0.43356 0.59995 0.25621 1.00000
P9 P 0.56644 0.40005 0.74379 1.00000
P10 P 0.06765 0.89025 0.75031 1.00000
P11 P 0.37496 0.06950 0.24726 1.00000
P12 P 0.27693 0.39419 0.60030 1.00000
P13 P 0.61823 0.22373 0.90632 1.00000
P14 P 0.08342 0.73317 0.91979 1.00000
P15 P 0.21738 0.09292 0.42228 1.00000
P16 P 0.09164 0.44003 0.75514 1.00000
O1 O 0.01775 0.74070 0.01248 1.00000
O2 O 0.83838 0.98408 0.19135 1.00000
O3 O 0.91246 0.93814 0.69871 1.00000
O4 O 0.80709 0.58477 0.13436 1.00000
O5 O 0.95657 0.40199 0.20086 1.00000
O6 O 0.50131 0.79617 0.06122 1.00000
O7 O 0.79686 0.75502 0.48852 1.00000
O8 O 0.35311 0.89906 0.20305 1.00000
O9 O 0.82754 0.53527 0.33340 1.00000
O10 O 0.65960 0.89088 0.62129 1.00000
O11 O 0.95415 0.14751 0.13489 1.00000
O12 O 0.75253 0.25471 0.02880 1.00000
O13 O 0.73259 0.88642 0.84752 1.00000
O14 O 0.59918 0.63594 0.29405 1.00000
O15 O 0.37936 0.64649 0.13151 1.00000
O16 O 0.23466 0.99275 0.48646 1.00000
O17 O 0.68999 0.52492 0.46666 1.00000
O18 O 0.90920 0.23543 0.34702 1.00000
O19 O 0.38861 0.69617 0.35848 1.00000
O20 O 0.47835 0.88848 0.71327 1.00000
O21 O 0.96702 0.34889 0.67137 1.00000
O22 O 0.59626 0.55174 0.79396 1.00000
O23 O 0.40374 0.44826 0.20604 1.00000
O24 O 0.03298 0.65111 0.32863 1.00000
O25 O 0.52165 0.11152 0.28673 1.00000
O26 O 0.61139 0.30383 0.64152 1.00000
O27 O 0.09080 0.76457 0.65298 1.00000
O28 O 0.31001 0.47508 0.53334 1.00000
O29 O 0.76534 0.00725 0.51354 1.00000
O30 O 0.62064 0.35351 0.86849 1.00000
O31 O 0.40082 0.36406 0.70595 1.00000
O32 O 0.26741 0.11358 0.15248 1.00000
O33 O 0.24747 0.74529 0.97120 1.00000
O34 O 0.04585 0.85249 0.86511 1.00000
O35 O 0.34040 0.10912 0.37871 1.00000
O36 O 0.17246 0.46473 0.66660 1.00000
O37 O 0.64689 0.10094 0.79695 1.00000
O38 O 0.20314 0.24498 0.51148 1.00000
O39 O 0.49869 0.20383 0.93878 1.00000
O40 O 0.04343 0.59801 0.79914 1.00000
O41 O 0.19291 0.41523 0.86564 1.00000
O42 O 0.08754 0.06186 0.30129 1.00000
O43 O 0.16162 0.01592 0.80865 1.00000
O44 O 0.98225 0.25930 0.98752 1.00000
