VTeH11(NO4)2
Alexandria ALEXAlex-ID: agm005255437 · Space group: P2_1/c (#14)
Basic Information
Formula
VTeH11(NO4)2
Alex-ID
agm005255437
Elements
5
Sites
92
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
843.53
ų
Cell a
17.0045
Å
Cell b
7.5125
Å
Cell c
7.6360
Å
α angle
59.85
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
VTeH11(NO4)2
V
4.00 · 4.3%
Te
4.00 · 4.3%
H
44.00 · 47.8%
N
8.00 · 8.7%
O
32.00 · 34.8%
Energy & Stability
Energy above hull
0.0931
eV/atom
Formation energy
-1.2861
eV/atom
Corrected total energy
-532.1906
eV
Raw total energy
-502.9893
eV
Electronic Structure
Indirect band gap
2.6530
eV
Direct band gap
2.6581
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0007
μB
Additional Information
Prototype ID
ABC2D8E11_2_spg14
Decomposition
V2H3O5 VTeO4 TeN4 TeN2 H2O
Computed at
2023-05-30 05:55:04.169949
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: agm005255437).
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 agm005255437
data_agm005255437
_cell_length_a 17.00454
_cell_length_b 7.51254
_cell_length_c 7.63599
_cell_angle_alpha 59.85269
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 843.53081
_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 0.89690 0.95237 0.09757 1.00000
V2 V 0.60310 0.95237 0.59757 1.00000
V3 V 0.10310 0.04763 0.90243 1.00000
V4 V 0.39690 0.04763 0.40243 1.00000
Te1 Te 0.98326 0.37383 0.89344 1.00000
Te2 Te 0.51674 0.37383 0.39344 1.00000
Te3 Te 0.01674 0.62617 0.10656 1.00000
Te4 Te 0.48326 0.62617 0.60656 1.00000
H1 H 0.94888 0.62234 0.52397 1.00000
H2 H 0.55112 0.62234 0.02397 1.00000
H3 H 0.05112 0.37766 0.47603 1.00000
H4 H 0.44888 0.37766 0.97603 1.00000
H5 H 0.80797 0.27302 0.72029 1.00000
H6 H 0.69203 0.27302 0.22029 1.00000
H7 H 0.19203 0.72698 0.27971 1.00000
H8 H 0.30797 0.72698 0.77971 1.00000
H9 H 0.73340 0.17124 0.67963 1.00000
H10 H 0.76660 0.17124 0.17963 1.00000
H11 H 0.26660 0.82876 0.32037 1.00000
H12 H 0.23340 0.82876 0.82037 1.00000
H13 H 0.76675 0.52090 0.90634 1.00000
H14 H 0.73325 0.52090 0.40634 1.00000
H15 H 0.23325 0.47910 0.09366 1.00000
H16 H 0.26675 0.47910 0.59366 1.00000
H17 H 0.74511 0.74253 0.68286 1.00000
H18 H 0.75489 0.74253 0.18286 1.00000
H19 H 0.25489 0.25747 0.31714 1.00000
H20 H 0.24511 0.25747 0.81714 1.00000
H21 H 0.80218 0.74929 0.86588 1.00000
H22 H 0.69782 0.74929 0.36588 1.00000
H23 H 0.19782 0.25071 0.13412 1.00000
H24 H 0.30218 0.25071 0.63412 1.00000
H25 H 0.83862 0.64576 0.73167 1.00000
H26 H 0.66138 0.64576 0.23167 1.00000
H27 H 0.16138 0.35424 0.26833 1.00000
H28 H 0.33862 0.35424 0.76833 1.00000
H29 H 0.86018 0.17748 0.54576 1.00000
H30 H 0.63982 0.17748 0.04576 1.00000
H31 H 0.13982 0.82252 0.45424 1.00000
H32 H 0.36018 0.82252 0.95424 1.00000
H33 H 0.95074 0.21682 0.43698 1.00000
H34 H 0.54926 0.21682 0.93698 1.00000
H35 H 0.04926 0.78318 0.56302 1.00000
H36 H 0.45074 0.78318 0.06302 1.00000
H37 H 0.93516 0.00650 0.66462 1.00000
H38 H 0.56484 0.00650 0.16462 1.00000
H39 H 0.06484 0.99350 0.33538 1.00000
H40 H 0.43516 0.99350 0.83538 1.00000
H41 H 0.89122 0.03374 0.44495 1.00000
H42 H 0.60878 0.03374 0.94495 1.00000
H43 H 0.10878 0.96626 0.55505 1.00000
H44 H 0.39122 0.96626 0.05505 1.00000
N1 N 0.78778 0.66438 0.79507 1.00000
N2 N 0.71222 0.66438 0.29507 1.00000
N3 N 0.21222 0.33562 0.20493 1.00000
N4 N 0.28778 0.33562 0.70493 1.00000
N5 N 0.90925 0.10723 0.52432 1.00000
N6 N 0.59075 0.10723 0.02432 1.00000
N7 N 0.09075 0.89277 0.47568 1.00000
N8 N 0.40925 0.89277 0.97568 1.00000
O1 O 0.00838 0.10007 0.10935 1.00000
O2 O 0.49162 0.10007 0.60935 1.00000
O3 O 0.99162 0.89993 0.89065 1.00000
O4 O 0.50838 0.89993 0.39065 1.00000
O5 O 0.04925 0.31064 0.72495 1.00000
O6 O 0.45075 0.31064 0.22495 1.00000
O7 O 0.95075 0.68936 0.27505 1.00000
O8 O 0.54925 0.68936 0.77505 1.00000
O9 O 0.92991 0.47321 0.06271 1.00000
O10 O 0.57009 0.47321 0.56271 1.00000
O11 O 0.07009 0.52679 0.93729 1.00000
O12 O 0.42991 0.52679 0.43729 1.00000
O13 O 0.94875 0.63144 0.65139 1.00000
O14 O 0.55125 0.63144 0.15139 1.00000
O15 O 0.05125 0.36856 0.34861 1.00000
O16 O 0.44875 0.36856 0.84861 1.00000
O17 O 0.82699 0.87091 0.99645 1.00000
O18 O 0.67301 0.87091 0.49645 1.00000
O19 O 0.17301 0.12909 0.00355 1.00000
O20 O 0.32699 0.12909 0.50355 1.00000
O21 O 0.88879 0.23965 0.87712 1.00000
O22 O 0.61121 0.23965 0.37712 1.00000
O23 O 0.11121 0.76035 0.12288 1.00000
O24 O 0.38879 0.76035 0.62288 1.00000
O25 O 0.84961 0.96490 0.28425 1.00000
O26 O 0.65039 0.96490 0.78425 1.00000
O27 O 0.15039 0.03510 0.71575 1.00000
O28 O 0.34961 0.03510 0.21575 1.00000
O29 O 0.77349 0.28007 0.61160 1.00000
O30 O 0.72651 0.28007 0.11160 1.00000
O31 O 0.22651 0.71993 0.38840 1.00000
O32 O 0.27349 0.71993 0.88840 1.00000
