material

TlBr

ID:

mp-568560

DOI:

10.17188/1274519


Tags: Thallium bromide

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
-0.886 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
6.06 g/cm3

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

Decomposes To
Stable
Band Gap
2.349 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 61519 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
C (mp-66) <1 0 0> <1 0 0> 0.000 229.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.000 318.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.002 318.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.002 260.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 79.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 79.6
Ag (mp-124) <1 1 0> <1 1 0> 0.004 195.1
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.004 79.6
Mg (mp-153) <1 1 0> <1 1 0> 0.006 260.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.014 260.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.014 130.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.015 229.9
Mg (mp-153) <0 0 1> <1 1 1> 0.015 79.6
Au (mp-81) <1 1 0> <1 1 0> 0.020 195.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.021 275.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.024 325.2
CdS (mp-672) <0 0 1> <1 1 1> 0.024 318.6
GaN (mp-804) <1 1 0> <1 1 0> 0.026 260.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.030 130.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.034 229.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.034 183.9
WS2 (mp-224) <1 0 1> <1 1 0> 0.039 325.2
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.040 159.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.048 159.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.048 275.9
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.050 318.6
GaN (mp-804) <0 0 1> <1 1 0> 0.053 325.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.056 159.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.059 130.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.064 92.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.066 130.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.071 321.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.072 229.9
AlN (mp-661) <0 0 1> <1 0 0> 0.074 229.9
Si (mp-149) <1 1 1> <1 1 0> 0.074 260.1
GaP (mp-2490) <1 1 1> <1 1 0> 0.075 260.1
Au (mp-81) <1 0 0> <1 0 0> 0.075 229.9
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.076 260.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.082 229.9
BN (mp-984) <1 0 0> <1 0 0> 0.084 229.9
Ni (mp-23) <1 1 0> <1 1 0> 0.087 195.1
C (mp-66) <1 1 0> <1 1 0> 0.089 195.1
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.090 260.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.099 260.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.103 321.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.110 260.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.118 183.9
CdS (mp-672) <1 1 0> <1 1 0> 0.120 195.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.126 321.9
ZnO (mp-2133) <1 0 1> <1 1 0> 0.127 195.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 8 8 0 0 0
8 39 8 0 0 0
8 8 39 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)
27.4 -4.6 -4.6 0 0 0
-4.6 27.4 -4.6 0 0 0
-4.6 -4.6 27.4 0 0 0
0 0 0 256.2 0 0
0 0 0 0 256.2 0
0 0 0 0 0 256.2
Shear Modulus GV
9 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
2.72
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.62 0.00 0.00
0.00 4.62 0.00
0.00 0.00 4.62
Dielectric Tensor εij (total)
22.47 0.00 0.00
0.00 22.47 0.00
0.00 0.00 22.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.62
Polycrystalline dielectric constant εpoly
(total)
22.47
Refractive Index n
2.15
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 0.035 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
Mg6MnVO8 (mp-1031817) 0.0187 0.040 4
CaMg6CdO8 (mp-1031705) 0.0236 0.133 4
Mg6ZnCoO8 (mp-1032604) 0.0148 0.023 4
Mg6ZnCuO8 (mp-1032598) 0.0169 0.066 4
CsCl (mp-573697) 0.0000 0.000 2
GdSb (mp-510403) 0.0000 0.000 2
GdSe (mp-510404) 0.0000 0.000 2
GdSe (mp-573313) 0.0000 0.000 2
EuTe (mp-542583) 0.0000 0.000 2
As (mp-10) 0.0000 0.097 1
Sc (mp-1008681) 0.0000 0.718 1
Ca (mp-10683) 0.0000 0.399 1
C (mp-998866) 0.0000 2.757 1
Sb (mp-133) 0.0000 0.048 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 Br
Final Energy/Atom
-2.8835 eV
Corrected Energy
-5.7671 eV
-5.7671 eV = -5.7671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61519
Submitted by
User remarks:
  • Thallium bromide

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)