material

Tl

ID:

mp-39

DOI:

10.17188/1207596


Tags: Thallium Thallium - beta, HT Thallium - 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
Unknown
Formation Energy / Atom
0.000 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
10.90 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Im3m [229]
Hall
-I 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 244.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.002 157.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.002 188.5
CdS (mp-672) <1 1 0> <1 1 0> 0.003 200.0
InP (mp-20351) <1 0 0> <1 0 0> 0.004 141.4
InP (mp-20351) <1 1 0> <1 1 0> 0.004 200.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.004 157.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.007 78.5
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.009 355.5
C (mp-66) <1 1 0> <1 1 0> 0.010 200.0
NaCl (mp-22862) <1 1 1> <1 0 0> 0.012 282.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.012 157.1
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.012 326.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.014 62.8
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.016 133.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.018 251.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.021 355.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.022 62.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.022 44.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.024 314.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.024 108.8
Si (mp-149) <1 1 1> <1 0 0> 0.025 157.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.026 44.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.026 133.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.026 267.1
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.027 157.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.028 282.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.028 108.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.029 111.1
CdS (mp-672) <1 0 0> <1 1 0> 0.032 200.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.033 54.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.033 235.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.036 62.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.038 47.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.041 66.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.041 244.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.042 78.5
WS2 (mp-224) <1 1 0> <1 1 0> 0.043 155.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.043 355.5
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.043 288.8
GaN (mp-804) <0 0 1> <1 1 1> 0.043 27.2
GaAs (mp-2534) <1 1 1> <1 0 0> 0.045 282.8
AlN (mp-661) <0 0 1> <1 1 1> 0.045 108.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.046 31.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.049 44.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.051 190.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.056 111.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.056 311.0
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.057 155.5
GaN (mp-804) <1 1 0> <1 1 0> 0.058 88.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(211) 0.22, 0.01 1.00
(110) 0.26, 0.02 0.00
(332) 0.26, 0.02 0.00
(331) 0.28, 0.02 0.00
(310) 0.28, 0.02 0.00
(322) 0.29, 0.02 0.00
(311) 0.29, 0.02 0.00
(210) 0.29, 0.02 0.00
(221) 0.29, 0.02 0.00
(111) 0.30, 0.02 0.00
(320) 0.31, 0.02 0.00
(100) 0.34, 0.02 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.22, 0.01

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 27 27 0 0 0
27 26 27 0 0 0
27 27 26 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
-3201.1 1606.9 1606.9 0 0 0
1606.9 -3201.1 1606.9 0 0 0
1606.9 1606.9 -3201.1 0 0 0
0 0 0 108.4 0 0
0 0 0 0 108.4 0
0 0 0 0 0 108.4
Shear Modulus GV
5 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
-108.83
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Tl_d
Final Energy/Atom
-2.3667 eV
Corrected Energy
-2.3667 eV
-2.3667 eV = -2.3667 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150816
  • 653322
  • 43414

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)