material

TlCl
ID:

mp-569639
DOI:

10.17188/1275192

Tags: Thallium chloride

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
NM
Formation Energy / Atom
-1.314 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
5.72 g/cm3

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

Decomposes To
Stable
Band Gap
2.598 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

Electronic Structure

Topological data for ICSD ID 61518 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 295.6
BN (mp-984) <1 0 1> <1 1 1> 0.002 221.7
Cu (mp-30) <1 1 1> <1 1 1> 0.003 295.6
Cu (mp-30) <1 0 0> <1 0 0> 0.004 170.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.007 295.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.007 295.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.007 295.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.007 221.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.009 213.3
Al (mp-134) <1 0 0> <1 0 0> 0.009 213.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.015 341.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.018 298.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.020 221.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.020 341.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.021 301.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.022 73.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.023 221.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.026 213.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.026 73.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.027 60.3
C (mp-66) <1 1 0> <1 0 0> 0.028 341.3
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.028 301.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.030 42.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.031 301.7
SiC (mp-8062) <1 1 1> <1 1 1> 0.031 295.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.032 241.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.034 241.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.035 213.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.035 170.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.036 221.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.037 181.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.043 341.3
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.048 147.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.051 301.7
CdS (mp-672) <0 0 1> <1 1 1> 0.053 295.6
Ag (mp-124) <1 0 0> <1 0 0> 0.055 85.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.055 42.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.057 241.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.059 181.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.065 213.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.065 181.0
AlN (mp-661) <1 1 0> <1 1 0> 0.068 241.3
AlN (mp-661) <0 0 1> <1 1 0> 0.078 301.7
GaN (mp-804) <0 0 1> <1 1 0> 0.078 181.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.078 213.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.080 213.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.082 120.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.084 341.3
Al (mp-134) <1 1 0> <1 1 0> 0.093 181.0
Ni (mp-23) <1 0 0> <1 0 0> 0.098 213.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
37 12 12 0 0 0
12 37 12 0 0 0
12 12 37 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
32.6 -8.1 -8.1 0 0 0
-8.1 32.6 -8.1 0 0 0
-8.1 -8.1 32.6 0 0 0
0 0 0 253.5 0 0
0 0 0 0 253.5 0
0 0 0 0 0 253.5
Shear Modulus GV
7 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.36

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.08 0.00 -0.00
0.00 4.08 -0.00
-0.00 -0.00 4.08
Dielectric Tensor εij (total)
24.53 0.00 -0.00
0.00 24.53 -0.00
-0.00 -0.00 24.53
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.08
Polycrystalline dielectric constant εpoly
(total)
24.53
Refractive Index n
2.02
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.037 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
EuTe (mp-990558) 0.0000 0.000 2
BiSe (mp-568844) 0.0000 0.151 2
DyTe (mp-2159) 0.0000 0.000 2
PuBi (mp-990493) 0.0000 0.024 2
TmTe (mp-237) 0.0000 0.035 2
As (mp-10) 0.0000 0.112 1
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.400 1
C (mp-998866) 0.0000 2.755 1
Sb (mp-133) 0.0000 0.051 1
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: Tl_d Cl
Final Energy/Atom
-3.1226 eV
Corrected Energy
-6.2452 eV
-6.2452 eV = -6.2452 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 61518
Submitted by
User remarks:
  • Thallium chloride

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)