material

TlBr

ID:

mp-22875

DOI:

10.17188/1199042


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
Unknown
Formation Energy / Atom
-0.841 eV

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

Energy Above Hull / Atom
0.045 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
7.07 g/cm3

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

Decomposes To
TlBr
Band Gap
1.988 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
Pm3m [221]
Hall
-P 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]
Mg (mp-153) <0 0 1> <1 1 1> 0.000 114.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.001 46.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 32.9
CdS (mp-672) <0 0 1> <1 1 1> 0.001 199.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 186.2
Ni (mp-23) <1 1 1> <1 1 1> 0.003 85.5
Ni (mp-23) <1 1 0> <1 1 0> 0.003 69.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.005 199.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.006 256.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.006 46.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.007 32.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.007 256.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.008 199.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.008 114.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.008 114.0
CdS (mp-672) <1 0 1> <1 1 0> 0.008 162.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.008 199.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.013 82.3
BN (mp-984) <0 0 1> <1 1 1> 0.014 114.0
GaSb (mp-1156) <1 1 1> <1 1 1> 0.015 199.6
Cu (mp-30) <1 0 0> <1 0 0> 0.016 65.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.020 232.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.022 256.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 186.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.023 28.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 28.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.024 302.6
Ge (mp-32) <1 1 0> <1 1 0> 0.025 46.6
Al (mp-134) <1 1 1> <1 1 1> 0.025 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.025 199.6
Al (mp-134) <1 1 0> <1 1 0> 0.026 23.3
Si (mp-149) <1 1 0> <1 1 0> 0.026 256.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.027 214.0
Ge (mp-32) <1 0 0> <1 0 0> 0.027 32.9
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.027 232.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.028 148.1
Al (mp-134) <1 0 0> <1 0 0> 0.028 16.5
PbSe (mp-2201) <1 1 1> <1 1 1> 0.028 199.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.029 256.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.031 214.0
Si (mp-149) <1 0 0> <1 0 0> 0.031 148.1
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.033 312.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.034 131.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.038 209.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.039 312.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.042 93.1
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.047 302.6
LaF3 (mp-905) <1 0 1> <1 0 0> 0.052 279.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.052 28.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
50 17 17 0 0 0
17 50 17 0 0 0
17 17 50 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
24.1 -6.1 -6.1 0 0 0
-6.1 24.1 -6.1 0 0 0
-6.1 -6.1 24.1 0 0 0
0 0 0 172.1 0 0
0 0 0 0 172.1 0
0 0 0 0 0 172.1
Shear Modulus GV
10 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
28 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Br Tl_d
Final Energy/Atom
-2.8384 eV
Corrected Energy
-5.6768 eV
-5.6768 eV = -5.6768 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.81 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.81 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.07 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.07 eV
derivative discontinuity
functional
GLLB-SC
1.25 eV

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ICSD IDs
  • 44936
  • 181756
  • 61532
  • 53853

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)