V3Bi7O18
Alexandria ALEXAlex-ID: agm008201637 · Space group: P1 (#1)
Basic Information
Formula
V3Bi7O18
Alex-ID
agm008201637
Elements
3
Sites
56
Space group
P1 (#1)
Crystal system
triclinic
Volume
793.38
ų
Cell a
6.6263
Å
Cell b
7.5919
Å
Cell c
16.2476
Å
α angle
103.37
°
β angle
93.75
°
γ angle
90.04
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V3Bi7O18
V
6.00 · 10.7%
Bi
14.00 · 25.0%
O
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0423
eV/atom
Formation energy
-1.9354
eV/atom
Corrected total energy
-395.9248
eV
Raw total energy
-360.5504
eV
Electronic Structure
Indirect band gap
1.5917
eV
Direct band gap
1.6135
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B7C18_2_spg1
Decomposition
V2Bi4O11 Bi2O3
Computed at
2024-07-25 19:28:37.390152
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: agm008201637).
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 agm008201637
data_agm008201637
_cell_length_a 6.62629
_cell_length_b 7.59187
_cell_length_c 16.24757
_cell_angle_alpha 103.37179
_cell_angle_beta 93.75388
_cell_angle_gamma 90.03859
_cell_volume 793.37984
_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
V1 V 0.87872 0.68949 0.88255 1.00000
V2 V 0.87936 0.16930 0.88740 1.00000
V3 V 0.49632 0.97647 0.49642 1.00000
V4 V 0.15094 0.77731 0.09944 1.00000
V5 V 0.50345 0.48182 0.49483 1.00000
V6 V 0.15772 0.28021 0.09489 1.00000
Bi1 Bi 0.22386 0.58813 0.68504 1.00000
Bi2 Bi 0.69600 0.83756 0.67178 1.00000
Bi3 Bi 0.70238 0.35296 0.71296 1.00000
Bi4 Bi 0.86115 0.38917 0.27069 1.00000
Bi5 Bi 0.32766 0.63947 0.27937 1.00000
Bi6 Bi 0.86123 0.89039 0.27181 1.00000
Bi7 Bi 0.22104 0.10228 0.68317 1.00000
Bi8 Bi 0.27956 0.44680 0.89518 1.00000
Bi9 Bi 0.96934 0.25141 0.49845 1.00000
Bi10 Bi 0.62603 0.04592 0.09271 1.00000
Bi11 Bi 0.04915 0.74516 0.49411 1.00000
Bi12 Bi 0.68311 0.53775 0.08077 1.00000
Bi13 Bi 0.33559 0.16044 0.31369 1.00000
Bi14 Bi 0.37708 0.94241 0.88080 1.00000
O1 O 0.94542 0.43885 0.85772 1.00000
O2 O 0.80575 0.09740 0.77481 1.00000
O3 O 0.18186 0.90319 0.22766 1.00000
O4 O 0.80285 0.68451 0.77470 1.00000
O5 O 0.18298 0.33505 0.22640 1.00000
O6 O 0.85546 0.28479 0.12639 1.00000
O7 O 0.65222 0.67485 0.92509 1.00000
O8 O 0.65460 0.25286 0.92658 1.00000
O9 O 0.18154 0.14591 0.84594 1.00000
O10 O 0.05495 0.29477 0.99241 1.00000
O11 O 0.52826 0.24620 0.47700 1.00000
O12 O 0.37254 0.38309 0.76439 1.00000
O13 O 0.20236 0.05192 0.52337 1.00000
O14 O 0.88693 0.95657 0.91258 1.00000
O15 O 0.20377 0.48043 0.52327 1.00000
O16 O 0.02764 0.66862 0.33203 1.00000
O17 O 0.99750 0.32324 0.64607 1.00000
O18 O 0.19271 0.05101 0.08374 1.00000
O19 O 0.41717 0.87488 0.74798 1.00000
O20 O 0.42503 0.48689 0.38556 1.00000
O21 O 0.61174 0.11706 0.22585 1.00000
O22 O 0.42982 0.90643 0.38490 1.00000
O23 O 0.10877 0.57637 0.13354 1.00000
O24 O 0.01552 0.17944 0.35472 1.00000
O25 O 0.68157 0.61064 0.21732 1.00000
O26 O 0.41845 0.34308 0.08961 1.00000
O27 O 0.85244 0.85268 0.12755 1.00000
O28 O 0.43298 0.77174 0.52640 1.00000
O29 O 0.18542 0.70562 0.84616 1.00000
O30 O 0.41856 0.75937 0.08981 1.00000
O31 O 0.53494 0.53094 0.62566 1.00000
O32 O 0.53795 0.10431 0.62710 1.00000
O33 O 0.76410 0.54648 0.49736 1.00000
O34 O 0.03839 0.81866 0.63421 1.00000
O35 O 0.76169 0.95571 0.49660 1.00000
O36 O 0.05396 0.70701 0.99383 1.00000
