Ba3V4PbO14
Alexandria ALEXAlex-ID: agm006232191 · Space group: P-1 (#2)
Basic Information
Formula
Ba3V4PbO14
Alex-ID
agm006232191
Elements
4
Sites
44
Space group
P-1 (#2)
Crystal system
triclinic
Volume
747.47
ų
Cell a
7.4889
Å
Cell b
7.5062
Å
Cell c
13.5148
Å
α angle
99.25
°
β angle
93.39
°
γ angle
92.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3V4PbO14
Ba
6.00 · 13.6%
V
8.00 · 18.2%
Pb
2.00 · 4.5%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.7377
eV/atom
Corrected total energy
-351.1910
eV
Raw total energy
-318.0709
eV
Electronic Structure
Indirect band gap
3.1323
eV
Direct band gap
3.1477
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D14_7_spg2
Decomposition
Ba3V4PbO14
Computed at
2024-10-29 22:11:11
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: agm006232191).
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 agm006232191
data_agm006232191
_cell_length_a 7.48894
_cell_length_b 7.50624
_cell_length_c 13.51477
_cell_angle_alpha 99.24830
_cell_angle_beta 93.38849
_cell_angle_gamma 92.46399
_cell_volume 747.46732
_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 0.77034 0.73900 0.33834 1.00000
Ba2 Ba 0.92074 0.16256 0.15830 1.00000
Ba3 Ba 0.34274 0.79925 0.13690 1.00000
Ba4 Ba 0.07926 0.83744 0.84170 1.00000
Ba5 Ba 0.65726 0.20075 0.86310 1.00000
Ba6 Ba 0.22966 0.26100 0.66166 1.00000
V1 V 0.56794 0.68201 0.87776 1.00000
V2 V 0.15589 0.31583 0.92248 1.00000
V3 V 0.84411 0.68417 0.07752 1.00000
V4 V 0.17894 0.71004 0.58465 1.00000
V5 V 0.23310 0.92291 0.39058 1.00000
V6 V 0.76690 0.07709 0.60942 1.00000
V7 V 0.82106 0.28996 0.41535 1.00000
V8 V 0.43206 0.31799 0.12224 1.00000
Pb1 Pb 0.65921 0.60593 0.62640 1.00000
Pb2 Pb 0.34079 0.39407 0.37360 1.00000
O1 O 0.40826 0.80386 0.34582 1.00000
O2 O 0.99165 0.38649 0.35880 1.00000
O3 O 0.48201 0.51147 0.78480 1.00000
O4 O 0.59608 0.20086 0.06270 1.00000
O5 O 0.28643 0.17024 0.84986 1.00000
O6 O 0.29643 0.17617 0.17853 1.00000
O7 O 0.66428 0.45599 0.44664 1.00000
O8 O 0.70409 0.57042 0.96546 1.00000
O9 O 0.08879 0.93130 0.28924 1.00000
O10 O 0.70357 0.82383 0.82147 1.00000
O11 O 0.29591 0.42958 0.03454 1.00000
O12 O 0.01495 0.81937 0.04301 1.00000
O13 O 0.69739 0.86118 0.54822 1.00000
O14 O 0.51799 0.48853 0.21520 1.00000
O15 O 0.59174 0.19614 0.65418 1.00000
O16 O 0.30261 0.13882 0.45178 1.00000
O17 O 0.00835 0.61351 0.64120 1.00000
O18 O 0.07115 0.45929 0.84909 1.00000
O19 O 0.33572 0.54401 0.55336 1.00000
O20 O 0.71357 0.82976 0.15014 1.00000
O21 O 0.10260 0.79787 0.47156 1.00000
O22 O 0.72137 0.12214 0.32984 1.00000
O23 O 0.92885 0.54071 0.15091 1.00000
O24 O 0.40392 0.79914 0.93730 1.00000
O25 O 0.98505 0.18063 0.95699 1.00000
O26 O 0.91121 0.06870 0.71076 1.00000
O27 O 0.89740 0.20213 0.52844 1.00000
O28 O 0.27863 0.87786 0.67016 1.00000
