material

TlI

ID:

mp-571102

DOI:

10.17188/1276092


Tags: Thallium iodide - HT

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
-0.682 eV

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

Energy Above Hull / Atom
0.000 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
6.05 g/cm3

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

Decomposes To
Stable
Band Gap
2.209 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 152.9
InAs (mp-20305) <1 1 1> <1 1 1> 264.8
InAs (mp-20305) <1 1 0> <1 1 0> 216.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 264.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 216.2
GaSe (mp-1943) <0 0 1> <1 1 1> 88.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 88.3
C (mp-66) <1 1 1> <1 1 1> 88.3
C (mp-66) <1 1 0> <1 1 0> 72.1
C (mp-66) <1 0 0> <1 0 0> 51.0
KCl (mp-23193) <1 0 0> <1 0 0> 203.8
SiC (mp-8062) <1 1 0> <1 1 0> 216.2
SiC (mp-11714) <1 1 0> <1 1 0> 216.2
TbScO3 (mp-31119) <1 1 0> <1 0 0> 254.8
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 216.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 152.9
GdScO3 (mp-5690) <0 0 1> <1 1 0> 288.2
AlN (mp-661) <0 0 1> <1 1 1> 264.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 254.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 254.8
CdSe (mp-2691) <1 1 1> <1 1 1> 264.8
CdSe (mp-2691) <1 1 0> <1 1 0> 216.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 88.3
GaSb (mp-1156) <1 1 1> <1 1 1> 264.8
GaSb (mp-1156) <1 1 0> <1 1 0> 216.2
PbSe (mp-2201) <1 1 1> <1 1 1> 264.8
PbSe (mp-2201) <1 1 0> <1 1 0> 216.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 288.2
Te2Mo (mp-602) <1 0 0> <1 1 0> 216.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 254.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 254.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 288.2
TeO2 (mp-2125) <0 0 1> <1 1 0> 288.2
SiC (mp-11714) <1 0 0> <1 1 0> 216.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 264.8
SiC (mp-11714) <0 0 1> <1 1 0> 288.2
LiF (mp-1138) <1 1 1> <1 1 1> 88.3
Al (mp-134) <1 1 1> <1 0 0> 254.8
SiC (mp-7631) <0 0 1> <1 1 0> 288.2
Ge (mp-32) <1 1 1> <1 1 0> 288.2
BN (mp-984) <1 0 0> <1 0 0> 152.9
AlN (mp-661) <1 1 0> <1 1 0> 216.2
LiF (mp-1138) <1 1 0> <1 1 0> 72.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 254.8
Ni (mp-23) <1 1 1> <1 0 0> 254.8
Ag (mp-124) <1 1 1> <1 1 1> 88.3
C (mp-48) <0 0 1> <1 0 0> 254.8
NaCl (mp-22862) <1 0 0> <1 0 0> 254.8
ZnO (mp-2133) <0 0 1> <1 0 0> 254.8
Ag (mp-124) <1 1 0> <1 1 0> 72.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 3 3 0 0 0
3 29 3 0 0 0
3 3 29 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
35.9 -3.8 -3.8 0 0 0
-3.8 35.9 -3.8 0 0 0
-3.8 -3.8 35.9 0 0 0
0 0 0 348.4 0 0
0 0 0 0 348.4 0
0 0 0 0 0 348.4
Shear Modulus GV
7 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
3.13
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Tl_d I
Final Energy/Atom
-2.6244 eV
Corrected Energy
-5.2488 eV
-5.2488 eV = -5.2488 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60491

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)