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
Non-magnetic
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
2.297 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:
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 -4.5 -4.5 0 0 0
-4.5 27.4 -4.5 0 0 0
-4.5 -4.5 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
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

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)