material

LiAsH6(OF2)3

ID:

mp-556562

DOI:

10.17188/1269419


Tags: High pressure experimental phase Lithium hexafluoroarsenate(V) trihydrate

Material Details

Final Magnetic Moment
-0.005 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
-1.999 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
2.35 g/cm3

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

Decomposes To
LiAsF6 + H2O
Band Gap
3.784 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

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 0 1> <1 0 0> 191.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 238.9
GaAs (mp-2534) <1 0 0> <1 0 0> 95.6
GaN (mp-804) <1 1 1> <1 0 0> 95.6
SiO2 (mp-6930) <0 0 1> <1 0 1> 237.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 238.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 47.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 316.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 95.6
DyScO3 (mp-31120) <1 0 1> <1 1 0> 165.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 191.1
InAs (mp-20305) <1 1 1> <0 0 1> 63.2
GaN (mp-804) <0 0 1> <0 0 1> 63.2
GaN (mp-804) <1 1 0> <1 0 0> 143.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 82.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 95.6
CdS (mp-672) <0 0 1> <1 1 0> 248.2
LiF (mp-1138) <1 1 1> <0 0 1> 252.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 334.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 165.5
InAs (mp-20305) <1 0 0> <0 0 1> 189.6
InAs (mp-20305) <1 1 0> <1 0 1> 158.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 248.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 189.6
CdS (mp-672) <1 0 0> <1 0 1> 237.7
CdS (mp-672) <1 1 0> <1 1 1> 104.1
Te2W (mp-22693) <0 1 1> <1 0 0> 286.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 189.6
Ag (mp-124) <1 0 0> <1 0 0> 286.7
LiF (mp-1138) <1 0 0> <1 0 0> 286.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 316.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 286.7
BN (mp-984) <1 0 0> <1 0 0> 238.9
BN (mp-984) <1 1 0> <1 0 0> 334.4
BN (mp-984) <1 1 1> <1 0 1> 237.7
GaSe (mp-1943) <0 0 1> <1 0 0> 286.7
MoS2 (mp-1434) <1 1 0> <1 0 0> 238.9
MoS2 (mp-1434) <1 1 1> <1 0 0> 238.9
Al (mp-134) <1 1 0> <1 1 0> 248.2
Al (mp-134) <1 1 1> <0 0 1> 252.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 286.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 95.6
C (mp-66) <1 0 0> <1 0 0> 191.1
GdScO3 (mp-5690) <0 0 1> <1 0 0> 95.6
GdScO3 (mp-5690) <0 1 1> <1 1 0> 165.5
Mg (mp-153) <0 0 1> <1 0 0> 334.4
Mg (mp-153) <1 1 1> <1 0 0> 238.9
LaF3 (mp-905) <0 0 1> <0 0 1> 189.6
PbS (mp-21276) <1 0 0> <1 0 0> 143.3
PbS (mp-21276) <1 1 0> <1 0 1> 158.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 15 7 0 0 0
15 33 7 0 0 0
7 7 24 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
39.8 -16.6 -7 0 0 0
-16.6 39.8 -7 0 0 0
-7 -7 46.4 0 0 0
0 0 0 151.8 0 0
0 0 0 0 151.8 0
0 0 0 0 0 112.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SbSe9Cl7 (mp-504937) 0.7319 0.006 3
As2S2F3 (mp-27717) 0.6073 0.061 3
Te3MoCl16 (mp-541868) 0.6639 0.001 3
Te(HO)6 (mp-626012) 0.7312 0.050 3
As(S2F3)2 (mp-27578) 0.6941 0.000 3
SbAs3(Se2F3)2 (mp-557606) 0.6977 0.064 4
MgH12(I4O3)2 (mp-707735) 0.5444 0.000 4
GaH5(NF)2 (mp-759288) 0.6805 0.102 4
SbAs3(S2F3)2 (mp-560107) 0.6221 0.046 4
MgH12(ClO3)2 (mp-696845) 0.7003 0.010 4
Ta2O5 (mp-676422) 0.7030 0.308 2
TiMnH12(OF)6 (mp-867077) 0.7077 0.031 5
FeH12Pt(ClO)6 (mp-605175) 0.6660 0.000 5
AgAsS6N4(OF3)2 (mp-649756) 0.7085 0.141 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv As H O F
Final Energy/Atom
-4.7769 eV
Corrected Energy
-166.6267 eV
-166.6267 eV = -162.4129 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416608
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium hexafluoroarsenate(V) trihydrate

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)