material

AlTlF4

ID:

mp-5606

DOI:

10.17188/1271562


Tags: Thallium tetrafluoroaluminate Thallium tetrafluoroaluminate - HT Thallium tetrafluoroaluminate - I

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
Unknown
Formation Energy / Atom
-3.299 eV

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

Energy Above Hull / Atom
0.002 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
5.76 g/cm3

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

Decomposes To
AlTlF4
Band Gap
4.249 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 27.3
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.001 232.4
GaN (mp-804) <1 1 0> <1 1 1> 0.004 146.1
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.004 237.1
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 123.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.011 311.4
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.014 304.9
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.014 73.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.015 341.8
GaN (mp-804) <1 0 0> <1 1 0> 0.017 33.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.017 218.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.018 123.1
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.020 304.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.021 341.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.021 109.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.022 218.8
GaN (mp-804) <0 0 1> <1 0 0> 0.023 71.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.024 311.4
Si (mp-149) <1 1 1> <1 0 0> 0.024 311.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.024 123.1
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.025 237.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.028 239.6
CsI (mp-614603) <1 1 1> <1 0 0> 0.030 215.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.032 143.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.035 27.3
SiC (mp-11714) <1 0 1> <1 0 1> 0.035 193.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.038 205.1
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.038 248.2
C (mp-48) <0 0 1> <1 0 0> 0.038 47.9
Al (mp-134) <1 1 0> <0 0 1> 0.039 300.8
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.040 73.1
GaTe (mp-542812) <0 0 1> <1 1 0> 0.047 304.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.048 167.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.049 109.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.050 123.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.050 167.7
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.052 239.6
Mg (mp-153) <1 1 0> <1 1 1> 0.052 146.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.053 167.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.054 167.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.055 300.8
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.055 255.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.056 146.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.056 167.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.057 54.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.061 123.1
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.064 311.4
Ni (mp-23) <1 0 0> <0 0 1> 0.065 109.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.067 263.5
Ag (mp-124) <1 0 0> <0 0 1> 0.067 68.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 27 28 0 0 0
27 152 28 0 0 0
28 28 80 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
7.2 -0.9 -2.2 0 0 0
-0.9 7.2 -2.2 0 0 0
-2.2 -2.2 14.2 0 0 0
0 0 0 91 0 0
0 0 0 0 91 0
0 0 0 0 0 32.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
3.00
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.81 0.00 0.00
0.00 2.81 0.00
0.00 0.00 2.49
Dielectric Tensor εij (total)
139.90 0.00 0.00
0.00 139.90 0.00
0.00 0.00 10.93
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.71
Polycrystalline dielectric constant εpoly
(total)
96.91
Refractive Index n
1.64
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: F Al Tl_d
Final Energy/Atom
-5.2655 eV
Corrected Energy
-31.5931 eV
-31.5931 eV = -31.5931 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 202453
  • 200637
  • 202454
  • 25615

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)