material

TlVH6SO9
ID:

mp-565860
DOI:

10.17188/1272865

Tags: High pressure experimental phase Thallium diaquasulfato(VI)dioxovanadate hydrate

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.700 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.015 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.56 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
TlV3O8 + V2O5 + H10SO8 + Tl2SO4
Band Gap
2.784 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21 [4]
Hall
P 2yb
Point Group
2
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

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0 eV
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FWHM: 0 eV

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Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 1 0> <0 1 0> 283.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 316.7
GaN (mp-804) <1 0 0> <0 1 0> 202.6
GaN (mp-804) <1 0 1> <0 1 0> 324.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 243.1
AlN (mp-661) <0 0 1> <0 1 0> 283.7
AlN (mp-661) <1 0 0> <0 0 1> 63.3
AlN (mp-661) <1 0 1> <0 1 1> 300.8
AlN (mp-661) <1 1 1> <0 1 0> 283.7
CeO2 (mp-20194) <1 0 0> <1 0 -1> 232.5
KCl (mp-23193) <1 1 0> <0 1 1> 225.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 283.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 272.0
InAs (mp-20305) <1 0 0> <0 0 1> 190.0
InAs (mp-20305) <1 1 0> <0 1 1> 225.6
BaF2 (mp-1029) <1 1 0> <0 1 1> 225.6
GaN (mp-804) <0 0 1> <0 1 0> 283.7
GaN (mp-804) <1 1 0> <0 1 0> 202.6
GaN (mp-804) <1 1 1> <0 1 0> 283.7
SiO2 (mp-6930) <1 0 1> <0 1 0> 324.2
SiO2 (mp-6930) <1 1 0> <0 1 0> 283.7
KCl (mp-23193) <1 0 0> <0 0 1> 316.7
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 310.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 212.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 253.3
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 232.5
CdS (mp-672) <0 0 1> <1 1 0> 316.6
CdS (mp-672) <1 0 0> <1 0 0> 204.0
CdS (mp-672) <1 0 1> <0 1 1> 300.8
LiF (mp-1138) <1 0 0> <0 0 1> 253.3
LiF (mp-1138) <1 1 0> <1 0 1> 212.2
LiF (mp-1138) <1 1 1> <1 0 -1> 232.5
Te2W (mp-22693) <0 0 1> <0 1 1> 225.6
Te2W (mp-22693) <1 0 0> <0 0 1> 190.0
YVO4 (mp-19133) <1 0 0> <0 1 1> 225.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 63.3
TePb (mp-19717) <1 0 0> <1 0 0> 136.0
Te2Mo (mp-602) <1 1 0> <0 0 1> 190.0
Te2Mo (mp-602) <1 1 1> <0 0 1> 190.0
Ag (mp-124) <1 0 0> <0 1 0> 324.2
Ag (mp-124) <1 1 1> <1 0 -1> 232.5
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 324.2
BN (mp-984) <1 0 1> <0 1 1> 225.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 63.3
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 243.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 204.0
Te2Mo (mp-602) <0 0 1> <1 1 0> 316.6
Te2Mo (mp-602) <1 0 0> <0 1 1> 225.6
CdTe (mp-406) <1 0 0> <1 0 0> 136.0
SiC (mp-7631) <0 0 1> <1 0 -1> 232.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VH10SO10 (mp-745140) 0.6259 0.002 4
MoPH3O7 (mp-745159) 0.6438 0.000 4
K3P2H7O10 (mp-696225) 0.6054 0.012 4
K2P2H2O7 (mp-723145) 0.6199 0.490 4
H13Se2N3O8 (mp-708034) 0.5978 0.236 4
H11O8 (mp-32854) 0.7248 0.078 2
Re2H4O9 (mp-625238) 0.6095 0.039 3
H4SO5 (mp-626486) 0.7194 0.055 3
H5ClO6 (mp-626299) 0.7262 0.053 3
RbVH6SO9 (mp-566626) 0.1695 0.023 5
KVH6SO9 (mp-566393) 0.1977 0.022 5
VH10SNO9 (mp-603613) 0.4758 0.046 5
V2PH10NO11 (mp-763435) 0.5364 0.087 5
CuH20S2(NO7)2 (mp-722963) 0.5895 0.282 5
TeH9SN2O5F3 (mp-707276) 0.6925 0.000 6
PH9C2NO3F (mp-600215) 0.6840 0.161 6
Al2P3H17C4(NO6)2 (mp-709723) 0.7106 0.056 6
MgH16C4S4N2(O4F3)4 (mp-606304) 0.6957 0.597 7
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Tl_d V_pv H S O
Final Energy/Atom
-5.6317 eV
Corrected Energy
-220.0747 eV
-220.0747 eV = -202.7425 eV (uncorrected energy) - 13.9681 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 158950
Submitted by
User remarks:
  • High pressure experimental phase
  • Thallium diaquasulfato(VI)dioxovanadate hydrate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)