material

TlBr

ID:

mp-22875

DOI:

10.17188/1199042


Tags: High pressure experimental phase 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
-0.840 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 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: 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


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ICSD IDs
  • 181756
  • 53853
  • 61532
  • 44936
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)