Ba2VTe4HO13
Alexandria ALEXAlex-ID: agm005262163 · Space group: P2_1/c (#14)
Basic Information
Formula
Ba2VTe4HO13
Alex-ID
agm005262163
Elements
5
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,382.66
ų
Cell a
11.0733
Å
Cell b
7.4267
Å
Cell c
19.3966
Å
α angle
90.00
°
β angle
119.91
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2VTe4HO13
Ba
8.00 · 9.5%
V
4.00 · 4.8%
Te
16.00 · 19.0%
H
4.00 · 4.8%
O
52.00 · 61.9%
Energy & Stability
Energy above hull
0.0107
eV/atom
Formation energy
-2.0710
eV/atom
Corrected total energy
-546.8737
eV
Raw total energy
-503.6267
eV
Electronic Structure
Indirect band gap
2.8808
eV
Direct band gap
2.8808
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E13_2_spg14
Decomposition
BaTe4O9 Ba2V2O7 H2O
Computed at
2024-10-18 12:54:18
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: agm005262163).
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 agm005262163
data_agm005262163
_cell_length_a 11.07329
_cell_length_b 7.42673
_cell_length_c 19.39664
_cell_angle_alpha 90.00000
_cell_angle_beta 119.91207
_cell_angle_gamma 90.00000
_cell_volume 1382.66026
_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 0.05173 0.27107 0.30465 1.00000
Ba2 Ba 0.05173 0.22893 0.80465 1.00000
Ba3 Ba 0.94827 0.72893 0.69535 1.00000
Ba4 Ba 0.94827 0.77107 0.19535 1.00000
Ba5 Ba 0.92624 0.23788 0.03691 1.00000
Ba6 Ba 0.92624 0.26212 0.53691 1.00000
Ba7 Ba 0.07376 0.76212 0.96309 1.00000
Ba8 Ba 0.07376 0.73788 0.46309 1.00000
V1 V 0.51881 0.74780 0.10561 1.00000
V2 V 0.51881 0.75220 0.60561 1.00000
V3 V 0.48119 0.25220 0.89439 1.00000
V4 V 0.48119 0.24780 0.39439 1.00000
Te1 Te 0.65913 0.15516 0.10519 1.00000
Te2 Te 0.65913 0.34484 0.60519 1.00000
Te3 Te 0.34087 0.84484 0.89481 1.00000
Te4 Te 0.34087 0.65516 0.39481 1.00000
Te5 Te 0.73800 0.02192 0.31232 1.00000
Te6 Te 0.73800 0.47808 0.81232 1.00000
Te7 Te 0.26200 0.97808 0.68768 1.00000
Te8 Te 0.26200 0.52192 0.18768 1.00000
Te9 Te 0.69542 0.48375 0.28046 1.00000
Te10 Te 0.69542 0.01625 0.78046 1.00000
Te11 Te 0.30458 0.51625 0.71954 1.00000
Te12 Te 0.30458 0.98375 0.21954 1.00000
Te13 Te 0.74066 0.76511 0.46520 1.00000
Te14 Te 0.74066 0.73489 0.96520 1.00000
Te15 Te 0.25934 0.23489 0.53480 1.00000
Te16 Te 0.25934 0.26511 0.03480 1.00000
H1 H 0.67901 0.95045 0.55474 1.00000
H2 H 0.67901 0.54955 0.05474 1.00000
H3 H 0.32099 0.04955 0.44526 1.00000
H4 H 0.32099 0.45045 0.94526 1.00000
O1 O 0.85142 0.15808 0.14909 1.00000
O2 O 0.85142 0.34192 0.64909 1.00000
O3 O 0.14858 0.84192 0.85091 1.00000
O4 O 0.14858 0.65808 0.35091 1.00000
O5 O 0.65166 0.89068 0.09775 1.00000
O6 O 0.65166 0.60932 0.59775 1.00000
O7 O 0.34834 0.10932 0.90225 1.00000
O8 O 0.34834 0.39068 0.40225 1.00000
O9 O 0.64719 0.16209 0.20112 1.00000
O10 O 0.64719 0.33791 0.70112 1.00000
O11 O 0.35281 0.83791 0.79888 1.00000
O12 O 0.35281 0.66209 0.29888 1.00000
O13 O 0.90283 0.96449 0.31370 1.00000
O14 O 0.90283 0.53551 0.81370 1.00000
O15 O 0.09717 0.03551 0.68630 1.00000
O16 O 0.09717 0.46449 0.18630 1.00000
O17 O 0.79330 0.26769 0.35494 1.00000
O18 O 0.79330 0.23231 0.85494 1.00000
O19 O 0.20670 0.73231 0.64506 1.00000
O20 O 0.20670 0.76769 0.14506 1.00000
O21 O 0.77450 0.64049 0.37082 1.00000
O22 O 0.77450 0.85951 0.87082 1.00000
O23 O 0.22550 0.35951 0.62918 1.00000
O24 O 0.22550 0.14049 0.12918 1.00000
O25 O 0.83665 0.51889 0.25629 1.00000
O26 O 0.83665 0.98111 0.75629 1.00000
O27 O 0.16335 0.48111 0.74371 1.00000
O28 O 0.16335 0.01889 0.24371 1.00000
O29 O 0.83074 0.95850 0.43912 1.00000
O30 O 0.83074 0.54150 0.93912 1.00000
O31 O 0.16926 0.04150 0.56088 1.00000
O32 O 0.16926 0.45850 0.06088 1.00000
O33 O 0.76924 0.93385 0.55616 1.00000
O34 O 0.76924 0.56615 0.05616 1.00000
O35 O 0.23076 0.06615 0.44384 1.00000
O36 O 0.23076 0.43385 0.94384 1.00000
O37 O 0.90075 0.64096 0.53634 1.00000
O38 O 0.90075 0.85904 0.03634 1.00000
O39 O 0.09925 0.35904 0.46366 1.00000
O40 O 0.09925 0.14096 0.96366 1.00000
O41 O 0.55236 0.75087 0.20281 1.00000
O42 O 0.55236 0.74913 0.70281 1.00000
O43 O 0.44764 0.24913 0.79719 1.00000
O44 O 0.44764 0.25087 0.29719 1.00000
O45 O 0.35847 0.83571 0.03693 1.00000
O46 O 0.35847 0.66429 0.53693 1.00000
O47 O 0.64153 0.16429 0.96307 1.00000
O48 O 0.64153 0.33571 0.46307 1.00000
O49 O 0.54128 0.53352 0.08499 1.00000
O50 O 0.54128 0.96648 0.58499 1.00000
O51 O 0.45872 0.46648 0.91501 1.00000
O52 O 0.45872 0.03352 0.41501 1.00000
