material

Tl

ID:

mp-82

DOI:

10.17188/1272573


Tags: Thallium Thallium - alpha, LT

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
0.001 eV

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

Energy Above Hull / Atom
0.001 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
10.85 g/cm3

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

Decomposes To
Tl
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 11.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 76.8
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.002 184.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 162.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.004 203.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.007 304.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.008 304.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.008 300.0
Si (mp-149) <1 1 1> <0 0 1> 0.008 208.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.009 208.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.013 76.8
Ag (mp-124) <1 1 1> <0 0 1> 0.014 208.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.014 110.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.015 60.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 32.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.018 208.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.018 304.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.018 70.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 76.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 32.9
Cu (mp-30) <1 1 1> <1 0 0> 0.020 203.1
WS2 (mp-224) <1 0 1> <1 0 0> 0.020 324.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.020 207.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.021 76.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.023 274.1
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.024 346.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.025 32.9
Ag (mp-124) <1 1 0> <0 0 1> 0.026 219.3
KP(HO2)2 (mp-23959) <1 0 1> <1 0 1> 0.027 138.5
SiC (mp-11714) <1 1 1> <1 0 1> 0.029 276.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.030 140.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.032 230.3
GaTe (mp-542812) <1 0 1> <1 1 1> 0.033 294.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.033 140.7
Ge (mp-32) <1 1 0> <1 1 0> 0.034 140.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.034 281.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.034 162.4
Ni (mp-23) <1 1 0> <0 0 1> 0.036 87.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.036 208.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.037 307.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.041 208.4
Au (mp-81) <1 1 1> <0 0 1> 0.041 208.4
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.041 221.0
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.043 138.5
Au (mp-81) <1 1 0> <0 0 1> 0.046 219.3
CdS (mp-672) <1 1 1> <0 0 1> 0.049 263.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.049 324.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.049 70.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.050 164.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.054 281.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(1010) 0.24, 0.02 0.32
(0001) 0.26, 0.02 0.17
(2021) 0.26, 0.02 0.16
(2112) 0.27, 0.02 0.31
(2130) 0.28, 0.02 0.00
(2132) 0.28, 0.02 0.00
(1121) 0.29, 0.02 0.00
(2131) 0.29, 0.02 0.00
(2241) 0.29, 0.02 0.00
(1120) 0.29, 0.02 0.00
(1012) 0.30, 0.02 0.03
(1011) 0.33, 0.02 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.26, 0.02

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 21 22 0 0 0
21 32 22 0 0 0
22 22 48 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
61.1 -31.3 -13.6 0 0 0
-31.3 61.1 -13.6 0 0 0
-13.6 -13.6 33.4 0 0 0
0 0 0 136.6 0 0
0 0 0 0 136.6 0
0 0 0 0 0 184.7
Shear Modulus GV
7 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
26 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Tl_d
Final Energy/Atom
-2.3662 eV
Corrected Energy
-4.7323 eV
-4.7323 eV = -4.7323 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 653316
  • 653319
  • 104200
  • 77372
  • 653323
  • 52525
  • 151377
  • 44508

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)