Ba2V3InO11
Alexandria ALEXAlex-ID: agm005287253 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2V3InO11
Alex-ID
agm005287253
Elements
4
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,093.86
ų
Cell a
7.7884
Å
Cell b
12.1836
Å
Cell c
11.8287
Å
α angle
102.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2V3InO11
Ba
8.00 · 11.8%
V
12.00 · 17.6%
In
4.00 · 5.9%
O
44.00 · 64.7%
Energy & Stability
Energy above hull
0.0161
eV/atom
Formation energy
-2.6593
eV/atom
Corrected total energy
-534.8796
eV
Raw total energy
-483.7948
eV
Electronic Structure
Indirect band gap
2.9244
eV
Direct band gap
2.9878
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D11_5_spg14
Decomposition
Ba2V2O7 VInO4
Computed at
2024-10-14 20:03:10
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: agm005287253).
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 agm005287253
data_agm005287253
_cell_length_a 7.78836
_cell_length_b 12.18363
_cell_length_c 11.82869
_cell_angle_alpha 102.95537
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1093.85889
_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 0.26669 0.76859 0.94072 1.00000
Ba2 Ba 0.73331 0.23141 0.05928 1.00000
Ba3 Ba 0.76669 0.23141 0.55928 1.00000
Ba4 Ba 0.23331 0.76859 0.44072 1.00000
Ba5 Ba 0.74526 0.55837 0.89065 1.00000
Ba6 Ba 0.25474 0.44163 0.10935 1.00000
Ba7 Ba 0.24526 0.44163 0.60935 1.00000
Ba8 Ba 0.75474 0.55837 0.39065 1.00000
V1 V 0.75286 0.90526 0.95248 1.00000
V2 V 0.24714 0.09474 0.04752 1.00000
V3 V 0.25286 0.09474 0.54752 1.00000
V4 V 0.74714 0.90526 0.45248 1.00000
V5 V 0.51398 0.68691 0.66936 1.00000
V6 V 0.48602 0.31309 0.33064 1.00000
V7 V 0.01398 0.31309 0.83064 1.00000
V8 V 0.98602 0.68691 0.16936 1.00000
V9 V 0.97532 0.69270 0.67179 1.00000
V10 V 0.02468 0.30730 0.32821 1.00000
V11 V 0.47532 0.30730 0.82821 1.00000
V12 V 0.52468 0.69270 0.17179 1.00000
In1 In 0.45891 0.99840 0.77221 1.00000
In2 In 0.54109 0.00160 0.22779 1.00000
In3 In 0.95891 0.00160 0.72779 1.00000
In4 In 0.04109 0.99840 0.27221 1.00000
O1 O 0.43371 0.82370 0.70610 1.00000
O2 O 0.56629 0.17630 0.29390 1.00000
O3 O 0.93371 0.17630 0.79390 1.00000
O4 O 0.06629 0.82370 0.20610 1.00000
O5 O 0.53937 0.16719 0.80744 1.00000
O6 O 0.46063 0.83281 0.19256 1.00000
O7 O 0.03937 0.83281 0.69256 1.00000
O8 O 0.96063 0.16719 0.30744 1.00000
O9 O 0.74557 0.66974 0.66344 1.00000
O10 O 0.25443 0.33026 0.33656 1.00000
O11 O 0.24557 0.33026 0.83656 1.00000
O12 O 0.75443 0.66974 0.16344 1.00000
O13 O 0.94322 0.37734 0.96498 1.00000
O14 O 0.05678 0.62266 0.03502 1.00000
O15 O 0.44322 0.62266 0.53502 1.00000
O16 O 0.55678 0.37734 0.46498 1.00000
O17 O 0.93549 0.38914 0.73722 1.00000
O18 O 0.06451 0.61086 0.26278 1.00000
O19 O 0.43549 0.61086 0.76278 1.00000
O20 O 0.56451 0.38914 0.23722 1.00000
O21 O 0.82002 0.00701 0.57650 1.00000
O22 O 0.17998 0.99299 0.42350 1.00000
O23 O 0.32002 0.99299 0.92350 1.00000
O24 O 0.67998 0.00701 0.07650 1.00000
O25 O 0.95968 0.87313 0.96740 1.00000
O26 O 0.04032 0.12687 0.03260 1.00000
O27 O 0.45968 0.12687 0.53260 1.00000
O28 O 0.54032 0.87313 0.46740 1.00000
O29 O 0.63453 0.78481 0.93321 1.00000
O30 O 0.36547 0.21519 0.06679 1.00000
O31 O 0.13453 0.21519 0.56679 1.00000
O32 O 0.86547 0.78481 0.43321 1.00000
O33 O 0.73041 0.96807 0.82465 1.00000
O34 O 0.26959 0.03193 0.17535 1.00000
O35 O 0.23041 0.03193 0.67535 1.00000
O36 O 0.76959 0.96807 0.32465 1.00000
O37 O 0.54908 0.36580 0.72023 1.00000
O38 O 0.45092 0.63420 0.27977 1.00000
O39 O 0.04908 0.63420 0.77977 1.00000
O40 O 0.95092 0.36580 0.22023 1.00000
O41 O 0.56047 0.38284 0.95487 1.00000
O42 O 0.43953 0.61716 0.04513 1.00000
O43 O 0.06047 0.61716 0.54513 1.00000
O44 O 0.93953 0.38284 0.45487 1.00000
